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

• ChemBase ID: 245952
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCCC2N
• Canonical SMILES: COc1ccc2c(c1)c1C(N)CCCc1[nH]2
• InChI: InChI=1S/C13H16N2O/c1-16-8-5-6-11-9(7-8)13-10(14)3-2-4-12(13)15-11/h5-7,10,15H,2-4,14H2,1H3
• InChIKey: HEYWTQWSTLLUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21218855
• PubChem SID: 164301862
• PubChem CID: 65332552

CALCULATED PROPERTIES

• Acid pKa: 16.324032
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2258033
• LogD (pH = 7.4): -0.6770273
• Log P: 1.7929915
• Molar Refractivity: 64.2944 cm^3
• Polarizability: 26.171463 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%