(3-tert-butyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 28315
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1c(cc([nH]1)CN)C(C)(C)C
• Canonical SMILES: NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H15N3/c1-8(2,3)7-4-6(5-9)10-11-7/h4H,5,9H2,1-3H3,(H,10,11)
• InChIKey: UPXAEMPLVMJWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-tert-butyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (5-tert-butyl-2H-pyrazol-3-yl)methanamine
• Synonyms: 1-(3-tert-butyl-1H-pyrazol-5-yl)methanamine; (3-tert-Butyl-1H-pyrazol-5-yl)methylamine hydrochloride

Database IDs

• CAS Number: 936940-66-8
• MDL Number: MFCD08273471; MFCD05667179
• PubChem SID: 160991622
• PubChem CID: 7017108

CALCULATED PROPERTIES

• Acid pKa: 14.433153
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5757539
• LogD (pH = 7.4): -0.111582324
• Log P: 1.2541059
• Molar Refractivity: 46.3902 cm^3
• Polarizability: 17.786127 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false