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

• ChemBase ID: 235548
• Molecular Formular: C5H11N5
• Molecular Mass: 141.17434
• Monoisotopic Mass: 141.10144538
• SMILES: c1(nnn[nH]1)C(N)CCC
• Canonical SMILES: CCCC(c1nnn[nH]1)N
• InChI: InChI=1S/C5H11N5/c1-2-3-4(6)5-7-9-10-8-5/h4H,2-3,6H2,1H3,(H,7,8,9,10)
• InChIKey: JNMFCCCHDAEJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12796321
• PubChem SID: 164291458
• PubChem CID: 61149611

CALCULATED PROPERTIES

• Acid pKa: 3.038921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5823629
• LogD (pH = 7.4): -1.5821813
• Log P: -1.5814066
• Molar Refractivity: 39.7379 cm^3
• Polarizability: 14.312733 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%