2-amino-6-methoxy-4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]phenol hydrochloride

• ChemBase ID: 120943
• Molecular Formular: C11H16ClN5O2
• Molecular Mass: 285.73004
• Monoisotopic Mass: 285.09925246
• SMILES: n1n(nnc1c1cc(c(c(c1)OC)O)N)C(C)C.Cl
• Canonical SMILES: COc1cc(cc(c1O)N)c1nnn(n1)C(C)C.Cl
• InChI: InChI=1S/C11H15N5O2.ClH/c1-6(2)16-14-11(13-15-16)7-4-8(12)10(17)9(5-7)18-3;/h4-6,17H,12H2,1-3H3;1H
• InChIKey: RFOFFWZXMOTDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methoxy-4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]phenol hydrochloride
• IUPAC Traditional name: 2-amino-4-(2-isopropyl-1,2,3,4-tetrazol-5-yl)-6-methoxyphenol hydrochloride
• Synonyms: 2-amino-4-(2-isopropyl-2H-tetrazol-5-yl)-6-methoxyphenol hydrochloride

Database IDs

• PubChem SID: 162215296
• PubChem CID: 71308025

CALCULATED PROPERTIES

• Acid pKa: 9.840786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6906991
• LogD (pH = 7.4): 1.6906402
• Log P: 1.692234
• Molar Refractivity: 90.9481 cm^3
• Polarizability: 25.398224 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl