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

• ChemBase ID: 279210
• Molecular Formular: C6H13N5
• Molecular Mass: 155.20092
• Monoisotopic Mass: 155.11709544
• SMILES: c1(nnn[nH]1)C(N)(CC)CC
• Canonical SMILES: CCC(c1nnn[nH]1)(CC)N
• InChI: InChI=1S/C6H13N5/c1-3-6(7,4-2)5-8-10-11-9-5/h3-4,7H2,1-2H3,(H,8,9,10,11)
• InChIKey: XXOGQGNIIXHJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12796310
• PubChem SID: 164335120
• PubChem CID: 54595194

CALCULATED PROPERTIES

• Acid pKa: 2.9776218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0715263
• LogD (pH = 7.4): -1.070894
• Log P: -1.0706822
• Molar Refractivity: 44.3742 cm^3
• Polarizability: 16.14391 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%