2-(3-amino-9H-carbazol-9-yl)acetic acid

• ChemBase ID: 117673
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2c2c1ccc(c2)N
• InChI: InChI=1S/C14H12N2O2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8,15H2,(H,17,18)
• InChIKey: KYOFKSKTUDFVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-9H-carbazol-9-yl)acetic acid
• IUPAC Traditional name: (3-aminocarbazol-9-yl)acetic acid
• Synonyms: (3-amino-9H-carbazol-9-yl)acetic acid

Database IDs

• MDL Number: MFCD16653258
• PubChem SID: 162102511
• PubChem CID: 45496661

CALCULATED PROPERTIES

• Acid pKa: 4.6490293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9641834
• LogD (pH = 7.4): -0.7988909
• Log P: 1.7298458
• Molar Refractivity: 69.1539 cm^3
• Polarizability: 28.400986 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.967

Product Information

• Purity: 95+%