2-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)acetic acid

• ChemBase ID: 15224
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2c(c3c1CCCC3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2c2c1CCCC2
• InChI: InChI=1S/C14H15NO2/c16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1,3,5,7H,2,4,6,8-9H2,(H,16,17)
• InChIKey: NDLUYNBMLNNIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)acetic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydrocarbazol-9-ylacetic acid
• Synonyms: (1,2,3,4-Tetrahydro-carbazol-9-yl)-acetic acid

Database IDs

• MDL Number: MFCD00691794
• PubChem SID: 160978531
• PubChem CID: 1089490

CALCULATED PROPERTIES

• Acid pKa: 4.551111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9959697
• LogD (pH = 7.4): 0.2228127
• Log P: 2.990015
• Molar Refractivity: 65.6395 cm^3
• Polarizability: 26.206444 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false