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Amino acids and derivatives

Orb2802181

CAS 3031580-91-0Formula C19H31NO6SMolar mass 401.53 g/mol
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Orb2802181 chemical structure, C19H31NO6S, CAS 3031580-91-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3031580-91-0
Formula
C19H31NO6S
Molar mass
401.53 g/mol
HS code
293299
Category
Amino acids and derivatives

What is Orb2802181?

Plain description, key identifiers and synonyms

Orb2802181 is a chemical substance with the molecular formula C19H31NO6S and a molar mass of 401.53 g/mol. Its CAS registry number is 3031580-91-0. The IUPAC name is (2S)-2-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-5,5-dimethylhexanoic acid, methanesulfonic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-5,5-dimethylhexanoic acid, methanesulfonic acid
CAS number
3031580-91-0
Molecular formula
C19H31NO6S
InChIKey
VUGMMENCKLCERU-NTISSMGPSA-N
InChI
InChI=1S/C18H27NO3.CH4O3S/c1-18(2,3)8-6-16(17(20)21)19-11-13-4-5-14-7-9-22-12-15(14)10-13;1-5(2,3)4/h4-5,10,16,19H,6-9,11-12H2,1-3H3,(H,20,21);1H3,(H,2,3,4)/t16-;/m0./s1
Canonical SMILES
CC(C)(C)CCC(NCc1ccc2c(c1)COCC2)C(=O)O.CS(=O)(=O)O
Isomeric SMILES
CC(C)(C)CC[C@@H](C(=O)O)NCC1=CC2=C(CCOC2)C=C1.CS(=O)(=O)O

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
401.53 g/molcalc.
Exact mass
401.1872 Dacalc.
LogP (octanol/water)
2.63calc.
Topological polar surface area
112.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
6calc.
Heavy atoms
27calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.63calc.
Formal charge
0calc.
Stereocentres
1calc.
Components
2calc.
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, c1ccc2c(c1)CCOC2

c1ccc2c(c1)CCOC2

2 rings, 10 atoms, the Isochromane ring system.

955 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.

Orb2802181 suppliers

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Orb2802181 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 Orb2802181 is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb2802181 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2802181, based on the data on this page

What is Orb2802181?

Orb2802181 is a chemical substance with the molecular formula C19H31NO6S and a molar mass of 401.53 g/mol. Its CAS registry number is 3031580-91-0. The IUPAC name is (2S)-2-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-5,5-dimethylhexanoic acid, methanesulfonic acid.

What is the CAS number of Orb2802181?

The CAS registry number of Orb2802181 is 3031580-91-0.

What is the molecular formula and weight of Orb2802181?

The molecular formula of Orb2802181 is C19H31NO6S and its molar mass is 401.53 g/mol.

Is Orb2802181 hazardous?

No GHS hazard classification for Orb2802181 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 Orb2802181?

Orb2802181 is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb2802181?

Post a free request on CompoundList and suppliers of Orb2802181 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb2802181?

Suppliers quote Orb2802181 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 Orb2802181

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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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