12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol

• ChemBase ID: 170243
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n12c3c(C(=NC(c1nnc2C)O)c1ccccc1)cc(cc3)Cl.CO
• Canonical SMILES: Clc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1.OC
• InChI: InChI=1S/C17H13ClN4O.CH4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16;1-2/h2-9,17,23H,1H3;2H,1H3
• InChIKey: GNORTZRRLGUUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol
• IUPAC Traditional name: 12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol
• Synonyms: 4-Hydroxy Alprazolam Methanoate

Database IDs

• CAS Number: 30896-57-2
• PubChem SID: 164226153
• PubChem CID: 45039405

CALCULATED PROPERTIES

• Acid pKa: 10.967776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.111059
• LogD (pH = 7.4): 2.111081
• Log P: 2.1112
• Molar Refractivity: 100.0774 cm^3
• Polarizability: 34.02053 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 160-1620C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - H827850

A metabolite of Alprazolam, a benzodiazepine.Controlled Substance.