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Indole-2-carboxylic acid

Indole-2-carboxylic acid structure

CAS No:
1477-50-5
Formula:
C9H7NO2
Chemical Name:
Indole-2-carboxylic acid
Synonyms:
1H-Indole-2-carboxylic acid;Indole-2-carboxylic acid;2-Carboxyindole;NSC 16598;2-Indolylformic acid;639082-96-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Yellow Crystalline Powder

Solid

Indole-2-carboxylic acid is an indolyl carboxylic acid.

Indole-2-carboxylic acid Basic Attributes

Molecular Weight：

161.16

Exact Mass：

161.16

EC Number：

216-030-4

NSC Number：

16598

DSSTox ID：

DTXSID20163782

HScode：

29339990

Characteristics

PSA：

53.1

XLogP3：

2.3

Appearance：

Solid

Density：

1.2480 (rough estimate)

Melting Point：

205-208 °C

Boiling Point：

287.44°C (rough estimate)

Flash Point：

207.6±21.2 °C

Refractive Index：

1.5050 (estimate)

Water Solubility：

soluble in clear yellow solution 5% in ethanol, dimethyl sulfoxide and methanol.

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.

Vapor Pressure：

8.6E-08mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

22-24/25

RTECS Number：

NK7882812

Marks：

Xn,Xi

Stability/Shelf Life：

Stable under normal temperatures and pressures. Light sensitive.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

indole-2-carboxylic acid

Indole-2-carboxylic acid Use and Manufacturing

• ;Reactant for total synthesis of (±)-dibromophakellin and analogs1• ;Reactant for synthesis of the pyrrolizidine alkaloid (±)-trachelanthamidine2• ;Reactant for stereoselective preparation of renieramycin G analogs3• ;Reactant for preparation of spirooxoindolepyrrolidines via reduction of indole-2-carboxylic acid followed by oxidation, condensation, reduction, amidation and Kharasch radical cyclization4• ;Reactant for Pd-catalyzed cyclization5• ;Reactant for preparation of N,N′-(pentane)diylb

Computed Properties

Molecular Weight:161.16
XLogP3:2.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:53.1
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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