1-amino-3-(9H-carbazol-9-yl)propan-2-ol

• ChemBase ID: 16507
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: n1(c2c(c3c1cccc3)cccc2)CC(CN)O
• Canonical SMILES: NCC(Cn1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C15H16N2O/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10,16H2
• InChIKey: VMSWVRRUBQSAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(9H-carbazol-9-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(carbazol-9-yl)propan-2-ol
• Synonyms: 1-Amino-3-carbazol-9-yl-propan-2-ol; 1-amino-3-(9H-carbazol-9-yl)propan-2-ol

Database IDs

• MDL Number: MFCD00526464
• PubChem SID: 160979814
• PubChem CID: 3133122

CALCULATED PROPERTIES

• Acid pKa: 14.441038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1168123
• LogD (pH = 7.4): -0.33498567
• Log P: 1.887243
• Molar Refractivity: 72.2812 cm^3
• Polarizability: 30.775318 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false