(trimethyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 33036
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(n(nc1C)C)C)CN
• Canonical SMILES: NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C7H13N3/c1-5-7(4-8)6(2)10(3)9-5/h4,8H2,1-3H3
• InChIKey: DGVBHLRORWEBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (trimethyl-1H-pyrazol-4-yl)methanamine; (trimethylpyrazol-4-yl)methanamine
• Synonyms: (1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine; (1,3,5-Trimethyl-1H-pyrazol-4-yl)methylamine; 4-(Aminomethyl)-1,3,5-trimethyl-1H-pyrazole; (1,3,5-Trimethyl-1H-pyrazol-4-yl)methylamine

Database IDs

• CAS Number: 352018-93-0
• MDL Number: MFCD02055811
• PubChem SID: 160996343
• PubChem CID: 2776430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0700433
• LogD (pH = 7.4): -1.8240961
• Log P: -0.1421942
• Molar Refractivity: 53.176 cm^3
• Polarizability: 15.782637 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.353

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%