6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine

• ChemBase ID: 248176
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCC(C2)N
• Canonical SMILES: COc1ccc2c(c1)c1CC(N)CCc1[nH]2
• InChI: InChI=1S/C13H16N2O/c1-16-9-3-5-13-11(7-9)10-6-8(14)2-4-12(10)15-13/h3,5,7-8,15H,2,4,6,14H2,1H3
• InChIKey: ZQOUZQXHFNHWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• IUPAC Traditional name: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• Synonyms: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine

Database IDs

• MDL Number: MFCD18906619
• PubChem SID: 164304086
• PubChem CID: 9881478

CALCULATED PROPERTIES

• Acid pKa: 17.365812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3814446
• LogD (pH = 7.4): -0.8270275
• Log P: 1.6370841
• Molar Refractivity: 64.4484 cm^3
• Polarizability: 26.092363 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%