2,3,4,9-tetrahydro-1H-carbazol-6-ylmethanamine

• ChemBase ID: 14865
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12c3c([nH]c1ccc(c2)CN)CCCC3
• Canonical SMILES: NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C13H16N2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h5-7,15H,1-4,8,14H2
• InChIKey: OXKJSEIAGBEFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazol-6-ylmethanamine
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-carbazol-3-ylmethanamine
• Synonyms: C-(6,7,8,9-Tetrahydro-5H-carbazol-3-yl)-methylamine; (2,3,4,9-tetrahydro-1{H}-carbazol-6-ylmethyl)amine

Database IDs

• CAS Number: 76061-94-4
• MDL Number: MFCD00975871
• PubChem SID: 160978172
• PubChem CID: 3156790

CALCULATED PROPERTIES

• Acid pKa: 17.251356
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5637339
• LogD (pH = 7.4): 0.44818074
• Log P: 2.414124
• Molar Refractivity: 63.1316 cm^3
• Polarizability: 25.472582 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.577

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%