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

• ChemBase ID: 10978
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c12c3c(n(c1cccc2)CCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)CCn1c2ccccc2c2c1CCCC2
• InChI: InChI=1S/C15H17NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1,3,5,7H,2,4,6,8-10H2,(H,17,18)
• InChIKey: HOLWINOWZVORSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)propanoic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
• Synonyms: 3-(3,4-dihydro-1H-carbazol-9(2H)-yl)propanoic acid; 3-(1,2,3,4-Tetrahydro-carbazol-9-yl)-propionic acid

Database IDs

• CAS Number: 23690-80-4
• MDL Number: MFCD00612545
• PubChem SID: 160974285
• PubChem CID: 778449

CALCULATED PROPERTIES

• Acid pKa: 4.856344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4950328
• LogD (pH = 7.4): 0.7248334
• Log P: 3.227028
• Molar Refractivity: 70.3389 cm^3
• Polarizability: 28.05177 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.267

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%