2-[5-(3-amino-4-methoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-ol

• ChemBase ID: 124905
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c1(nn(nn1)CCO)c1cc(c(cc1)OC)N
• Canonical SMILES: OCCn1nnc(n1)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C10H13N5O2/c1-17-9-3-2-7(6-8(9)11)10-12-14-15(13-10)4-5-16/h2-3,6,16H,4-5,11H2,1H3
• InChIKey: ZJRTZWYXNUOMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-amino-4-methoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3-amino-4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanol
• Synonyms: 2-(5-(3-amino-4-methoxyphenyl)-2H-tetrazol-2-yl)ethanol

Database IDs

• PubChem SID: 162219258
• PubChem CID: 24206091

CALCULATED PROPERTIES

• Acid pKa: 15.30841
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5174315
• LogD (pH = 7.4): 0.51943535
• Log P: 0.519461
• Molar Refractivity: 86.0921 cm^3
• Polarizability: 23.578112 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true