Indoline-2-carboxylic acid

HCID 86074

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Basic information

CAS: 16851-56-2
Standard SMILES: O=C(O)C1Cc2ccccc2N1
InChIKey: QNRXNRGSOJZINA-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Overview

Indoline-2-carboxylic acid is a member of indoles and a monocarboxylic acid.

Names & identifiers

Preferred name: Indoline-2-carboxylic acid
IUPAC: 2,3-dihydro-1H-indole-2-carboxylic acid
English name: Indoline-2-carboxylic acid
Molecular formula: C9H9NO2
Molecular weight: 163.17

Names & synonyms

Indoline-2-carboxylic acid78348-24-02,3-dihydro-1H-indole-2-carboxylic acid1H-Indole-2-carboxylic acid, 2,3-dihydro-2,3-Dihydroindole-2-carboxylic acidZHU9PQB6S7EINECS 278-899-6DTXSID80868549(+-)-indoline-2-carboxylic acidRefChem:790980DTXCID40816647(+-)-2,3-DIHYDROINDOLE-2-CARBOXYLIC ACID

Show more names

L-INDOLINE-2-CARBOXYLIC ACID(S)-INDOLE-2-CARBOXYLIC ACID1H-INDOLINE-2-CARBOXYLIC ACIDDL-INDOLINE-2-CARBOXYLIC ACIDIndoline-2-carboxylicAcid,DL-(S)-1H-INDOLE-2-CARBOXYLIC ACID(RS)-INDOLINE-2-CARBOXYLIC ACIDL-(-)-INDOLINE-2-CARBOXYLIC ACIDS-(-)-INDOLIUM-2-CARBOXYLIC ACID(S)-(-)-INDOLIN-2-CARBOXYLIC ACID

278-899-6NOCAS_86854916851-56-2(+/-)-Indoline-2-carboxylic acidMFCD00010635Perindopril Impurity 30(2RS)-2-carboxyindoline(+)-indoline-2-carboxylic acid

Database identifiers

CAS: 16851-56-2、78348-24-0
PubChem CID: 86074
DTXSID: DTXSID80868549
ChEMBL: CHEMBL23081
ChEBI: CHEBI:167001
UNII: ZHU9PQB6S7
EC Number: 240-875-8、278-899-6
Nikkaji: J236.186H、J319.760C

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 177 °C · 177 °C (dec.)(lit.)
CAS DataBase Reference: 16851 · 16851-56-2(CAS DataBase Reference)
EWG's Food Scores: 2 · 2-3
Symbol(GHS): 8 · GHS08,GHS07
Signal word: Warning
Hazard statements: 317 · H317-H361
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501
Hazard Codes: Xn
Risk Statements: 43 · 43-48/22-62
Safety Statements: 22 · 22-36/37
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Harmful

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Hazard information

Hazard Classes and Categories · 2 items

Skin Sens. 1 (100%)

Safety data

F: 10
wgk: 3
risk_code: 43-48/22-62
Signal word: Warning
Symbol(GHS): GHS08,GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 22-36/37
Hazard statements: H317-H361
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501