2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 90139
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1c2ccccc2CC1C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c(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)
• InChIKey: QNRXNRGSOJZINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78348-24-0; 16851-56-2
• EC Number: 278-899-6
• MDL Number: MFCD00010635
• Beilstein Number: 3606075
• PubChem SID: 24880641; 24858242; 162076994
• PubChem CID: 86074

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: ~168 °C (dec.); 168 - 170°C; 168 °C (dec.)(lit.); 168(dec.)°C; ca 168°C dec.
• Hydrophobicity(logP): 0.886

Safety Information

• Storage Warning: Harmful/Teratogenic/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 43-48/22-62
• Safety Statements: 22-25-26-36/37; 22-36/37
• 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: ≥95% (T); 95%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - 302244

Packaging
5, 25 g in glass bottle