(1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 70995
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: C(N)c1cnn(c1)C.Cl
• Canonical SMILES: NCc1cnn(c1)C.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-8-4-5(2-6)3-7-8;/h3-4H,2,6H2,1H3;1H
• InChIKey: IPJABYVHNXMKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: (1-Methyl-1H-pyrazol-4-yl)-methanamine hydrochloride; (1-methyl-1H-pyrazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1107601-70-6
• MDL Number: MFCD11042229
• PubChem SID: 162036703
• PubChem CID: 50988496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4003403
• LogD (pH = 7.4): -2.1539252
• Log P: -0.4731257
• Molar Refractivity: 43.4348 cm^3
• Polarizability: 12.25878 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%