1-tert-butyl-1H-pyrazol-3-amine hydrochloride

• ChemBase ID: 271963
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: n1(nc(cc1)N)C(C)(C)C.Cl
• Canonical SMILES: CC(n1ccc(n1)N)(C)C.Cl
• InChI: InChI=1S/C7H13N3.ClH/c1-7(2,3)10-5-4-6(8)9-10;/h4-5H,1-3H3,(H2,8,9);1H
• InChIKey: HFOKZUKRDRIAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 1-tert-butylpyrazol-3-amine hydrochloride
• Synonyms: 1-tert-butyl-1H-pyrazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD18089467
• PubChem SID: 164327873
• PubChem CID: 50988062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.214907
• LogD (pH = 7.4): 1.220525
• Log P: 1.2205971
• Molar Refractivity: 53.7809 cm^3
• Polarizability: 15.547743 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%