(S)-Indoline-2-carboxylic acid

C₉H₉NO₂CAS 79815-20-6163.18 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₉H₉NO₂
Molar mass: 163.18 g/mol
Exact mass: 163.0633 Da
Melting point: 160–163 °C (decomposes)
logP: 1.11Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin
H361f *** Suspected of damaging fertilityReproductive toxicity
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI, index 607-330-00-X), via PubChem.

Precautionary statements

P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

79815-20-6

SMILES

O=C(O)[C@@H]1Cc2ccccc2N1

InChIKey

QNRXNRGSOJZINA-QMMMGPOBSA-N

InChI

InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-
1H-Indole-2-carboxylic acid, 2,3-dihydro-, (S)-
(2S)-2,3-Dihydro-1H-indole-2-carboxylic acid
(S)-2-Carboxyindoline
(-)-2,3-Dihydroindole-2-carboxylic acid
(-)-(S)-2-Indolinecarboxylic acid
L-Indoline-2-carboxylic acid
(2S)-2,3-Dihydroindole-2-carboxylic acid
(S)-2,3-Dihydro-1H-indole-2-carboxylic acid
(S)-(-)-2-Indolinecarboxylic acid
(2S)-2-Indolinecarboxylic acid
Indoline-2-carboxylic acid, (S)-

Work with (S)-Indoline-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-(+)-Indoline-2-carboxylic acid98167-06-7Enantiomer (±)-Indoline-2-carboxylic acid78348-24-0Stereo not defined (±)-Indoline-2-carboxylic acid16851-56-2Stereo not defined

Similar compounds

(3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-961 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-161 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-861 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-856 % similar 2-Indancarboxylic acid25177-85-953 % similar 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-945 % similar Indoline-3-carboxylic acid39891-70-845 % similar N-Methyl-L-tryptophan526-31-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7

Elsewhere

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