4-(1H-pyrazol-4-yl)butan-1-amine

• ChemBase ID: 283378
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1[nH]cc(c1)CCCCN
• Canonical SMILES: NCCCCc1c[nH]nc1
• InChI: InChI=1S/C7H13N3/c8-4-2-1-3-7-5-9-10-6-7/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: MAWBFGDJZLMFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)butan-1-amine
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)butan-1-amine
• Synonyms: 4-(1H-pyrazol-4-yl)butan-1-amine

Database IDs

• MDL Number: MFCD19211416
• PubChem SID: 180668909
• PubChem CID: 54595746

CALCULATED PROPERTIES

• Acid pKa: 15.667687
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4431553
• LogD (pH = 7.4): -2.023004
• Log P: 0.58099675
• Molar Refractivity: 42.1758 cm^3
• Polarizability: 15.949213 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.21

Product Information

• Purity: 95%