2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

• ChemBase ID: 293154
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: O=C(C1Cc2[nH]c3c(cccc3)c2CC1)O
• Canonical SMILES: OC(=O)C1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-4,8,14H,5-7H2,(H,15,16)
• InChIKey: VSIDDKKWZMIYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
• IUPAC Traditional name: 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
• Synonyms: 2,3,4,9-Tetrahydro-1H-carbazole-2-carboxylic acid

Database IDs

• CAS Number: 37964-14-0
• MDL Number: MFCD11109780
• PubChem SID: 180678685
• PubChem CID: 12292049

CALCULATED PROPERTIES

• Acid pKa: 4.679909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.630659
• LogD (pH = 7.4): -0.14719588
• Log P: 2.5111003
• Molar Refractivity: 60.8981 cm^3
• Polarizability: 24.52105 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%