2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propan-1-amine

• ChemBase ID: 259424
• Molecular Formular: C5H11N5
• Molecular Mass: 141.17434
• Monoisotopic Mass: 141.10144538
• SMILES: c1(nn[nH]n1)C(N)C(C)C
• Canonical SMILES: CC(C(c1n[nH]nn1)N)C
• InChI: InChI=1S/C5H11N5/c1-3(2)4(6)5-7-9-10-8-5/h3-4H,6H2,1-2H3,(H,7,8,9,10)
• InChIKey: GSAPQYNJBHTIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propan-1-amine
• IUPAC Traditional name: 2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propan-1-amine
• Synonyms: 2-methyl-1-(2H-1,2,3,4-tetrazol-5-yl)propan-1-amine

Database IDs

• MDL Number: MFCD03931084
• PubChem SID: 164315334
• PubChem CID: 4639256

CALCULATED PROPERTIES

• Acid pKa: 6.090854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4643253
• LogD (pH = 7.4): -0.84223837
• Log P: -0.85698384
• Molar Refractivity: 39.4827 cm^3
• Polarizability: 14.302678 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): -0.264

Product Information

• Purity: 95%