N-(2-aminoethyl)-1-phenyl-1H-1,2,3,4-tetrazol-5-amine dihydrochloride

• ChemBase ID: 255804
• Molecular Formular: C9H14Cl2N6
• Molecular Mass: 277.15366
• Monoisotopic Mass: 276.06569984
• SMILES: n1(c(nnn1)NCCN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCNc1nnnn1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C9H12N6.2ClH/c10-6-7-11-9-12-13-14-15(9)8-4-2-1-3-5-8;;/h1-5H,6-7,10H2,(H,11,12,14);2*1H
• InChIKey: YKUIQBPKJQSBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-phenyl-1H-1,2,3,4-tetrazol-5-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-1-phenyl-1,2,3,4-tetrazol-5-amine dihydrochloride
• Synonyms: N-(1-phenyl-1H-tetrazol-5-yl)ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD10686693
• PubChem SID: 164311714
• PubChem CID: 42935475

CALCULATED PROPERTIES

• Acid pKa: 15.383123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6277552
• LogD (pH = 7.4): -1.7840458
• Log P: 0.3707145
• Molar Refractivity: 60.6098 cm^3
• Polarizability: 21.998844 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%