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

• ChemBase ID: 279251
• Molecular Formular: C6H13N5
• Molecular Mass: 155.20092
• Monoisotopic Mass: 155.11709544
• SMILES: c1(nnn[nH]1)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1nnn[nH]1)N)C
• InChI: InChI=1S/C6H13N5/c1-4(2)3-5(7)6-8-10-11-9-6/h4-5H,3,7H2,1-2H3,(H,8,9,10,11)
• InChIKey: AGSAKIVVCZROSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12796304
• PubChem SID: 164335161
• PubChem CID: 19938450

CALCULATED PROPERTIES

• Acid pKa: 3.0387075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2953409
• LogD (pH = 7.4): -1.2951826
• Log P: -1.2943858
• Molar Refractivity: 44.2865 cm^3
• Polarizability: 16.1441 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%