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Amino acids and derivatives

Ocaphane

Also known as o-(Bis-(2-chloroethyl)-aminomethyl)phenylalanine, 2-{[bis(2-chloroethyl)amino]methyl}-l-phenylalanine, (2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid

CAS 3734-80-3Formula C14H20Cl2N2O2Molar mass 319.23 g/mol
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Ocaphane chemical structure, C14H20Cl2N2O2, CAS 3734-80-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3734-80-3
Formula
C14H20Cl2N2O2
Molar mass
319.23 g/mol
HS code
292249
Category
Amino acids and derivatives

What is Ocaphane?

Plain description, key identifiers and synonyms

Ocaphane is a chemical substance with the molecular formula C14H20Cl2N2O2 and a molar mass of 319.23 g/mol. Its CAS registry number is 3734-80-3. The IUPAC name is (2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid
CAS number
3734-80-3 CAS number cross-checked
Molecular formula
C14H20Cl2N2O2
InChIKey
IKQQYIXDSFFRTE-ZDUSSCGKSA-N
InChI
InChI=1S/C14H20Cl2N2O2/c15-5-7-18(8-6-16)10-12-4-2-1-3-11(12)9-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m0/s1
Canonical SMILES
NC(Cc1ccccc1CN(CCCl)CCCl)C(=O)O
Isomeric SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)CN(CCCl)CCCl

Synonyms

  • o-(Bis-(2-chloroethyl)-aminomethyl)phenylalanine
  • 2-{[bis(2-chloroethyl)amino]methyl}-l-phenylalanine
  • (2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid
  • (S)-2-amino-3-(2-((bis(2-chloroethyl)amino)methyl)phenyl)propanoic acid
  • 2-{[bis(2-chloroethyl)amino]methyl}phenylalanine

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
319.23 g/molcalc.
Exact mass
318.0902 Dacalc.
LogP (octanol/water)
1.92calc.
Topological polar surface area
66.56 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
9calc.
Heavy atoms
20calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Ocaphane suppliers

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Ocaphane price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Ocaphane is traded under.

HS 2922.49Indicative HS code

Amino-acids, other than those containing more than one kind of oxygen function, and…

World exports in 2024
$3.88B
−11.5% vs 2023, imports $3.87B
2019 to 2024
Top exporters
  1. China38.7%
  2. India * partner reported8.3%
  3. Germany8.1%
Top importers
  1. United States13.4%
  2. Germany11.1%
  3. Japan6.6%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Ocaphane is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Ocaphane, based on the data on this page

What is Ocaphane?

Ocaphane is a chemical substance with the molecular formula C14H20Cl2N2O2 and a molar mass of 319.23 g/mol. Its CAS registry number is 3734-80-3. The IUPAC name is (2S)-2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid.

What is the CAS number of Ocaphane?

The CAS registry number of Ocaphane is 3734-80-3.

What is the molecular formula and weight of Ocaphane?

The molecular formula of Ocaphane is C14H20Cl2N2O2 and its molar mass is 319.23 g/mol.

Is Ocaphane hazardous?

No GHS hazard classification for Ocaphane is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Ocaphane?

Ocaphane is usually classified under HS code 292249 (Amino-acids, other than those containing more than one kind of oxygen function, and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Ocaphane?

Post a free request on CompoundList and suppliers of Ocaphane will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Ocaphane?

Suppliers quote Ocaphane on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Ocaphane

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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