1,2-dimethyl-1H,2H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride

• ChemBase ID: 112687
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: Cl.CC1C2NC3C=C(O)C=CC3C2C=CN1C
• Canonical SMILES: OC1=CC2C(C=C1)C1C(N2)C(C)N(C=C1)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-8-13-11(5-6-15(8)2)10-4-3-9(16)7-12(10)14-13;/h3-8,10-14,16H,1-2H3;1H
• InChIKey: YTIGHKOGINNACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H,2H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride
• IUPAC Traditional name: 1,2-dimethyl-1H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride
• Synonyms: 2-METHYL TETRAHYDROHARMOL HYDROCHLORIDE

Database IDs

• PubChem SID: 162106804
• PubChem CID: 44135643

CALCULATED PROPERTIES

• Acid pKa: 9.524713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8874362
• LogD (pH = 7.4): -1.9478517
• Log P: 0.04349898
• Molar Refractivity: 67.3603 cm^3
• Polarizability: 25.047983 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225289

MP Biomedicals Rare Chemical collection