6-chloro-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 286157
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(c(cc2c(c1)CCN2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCNc2cc1Cl
• InChI: InChI=1S/C9H8ClNO2/c10-7-4-8-5(1-2-11-8)3-6(7)9(12)13/h3-4,11H,1-2H2,(H,12,13)
• InChIKey: OHHNBXMUBNBHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1H-indole-5-carboxylic acid
• Synonyms: 6-chloro-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD21602726
• PubChem SID: 180671688
• PubChem CID: 73994818

CALCULATED PROPERTIES

• Acid pKa: 3.9406185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.020635303
• LogD (pH = 7.4): -1.5430136
• Log P: 1.3889409
• Molar Refractivity: 51.6224 cm^3
• Polarizability: 18.622332 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%