(2R)-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 142499
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1ccc2c(c1)C[C@@H](N2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1Cc2c(N1)cccc2
• 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-/m1/s1
• InChIKey: QNRXNRGSOJZINA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: (2R)-2,3-dihydro-1H-indole-2-carboxylic acid
• Synonyms: (R)-(+)-Indoline-2-carboxylic acid; (R)-(+)-2,3-Dihydroindole-2-carboxylic acid; (R)-Indoline-2-carboxylic acid; (R)-(+)-2,3-二氢吲哚-2-羧酸; (R)-(+)-吲哚啉-2-羧酸; (R)-(+)-二氢吲哚-2-羧酸

Database IDs

• CAS Number: 98167-06-7
• MDL Number: MFCD00792496
• PubChem SID: 162236728; 24873648
• PubChem CID: 6928266

CALCULATED PROPERTIES

• Acid pKa: 2.3272882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10025352
• LogD (pH = 7.4): -1.7990259
• Log P: 0.67408794
• Molar Refractivity: 45.3913 cm^3
• Polarizability: 16.783674 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 177°C dec.
• Optical Rotation: [α]/D +11.0±1°, c = 0.3 in methanol

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 43-48/22-62
• Safety Statements: 22-25-26-36/37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H361; H361-H373-H317
• GHS Precautionary statements: P261-P280H-P262-P305+P351+P338; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0%; 97%
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - 51266

Packaging
500 mg in poly bottle