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

• ChemBase ID: 272958
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: c1(nnn[nH]1)C(N)CC
• Canonical SMILES: CCC(c1nnn[nH]1)N
• InChI: InChI=1S/C4H9N5/c1-2-3(5)4-6-8-9-7-4/h3H,2,5H2,1H3,(H,6,7,8,9)
• InChIKey: DOFDXNNXHHZWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03931083
• PubChem SID: 164328868
• PubChem CID: 566608

CALCULATED PROPERTIES

• Acid pKa: 3.0391333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0269344
• LogD (pH = 7.4): -2.02673
• Log P: -2.0259771
• Molar Refractivity: 35.1369 cm^3
• Polarizability: 12.485053 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.673

Product Information

• Purity: 95%