(1,5-dimethyl-1H-pyrazol-3-yl)methanamine

• ChemBase ID: 74700
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(cc(n1C)C)CN
• Canonical SMILES: NCc1nn(c(c1)C)C
• InChI: InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3
• InChIKey: JGYXJOBBROGMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-dimethyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (1,5-dimethylpyrazol-3-yl)methanamine
• Synonyms: 3-(Aminomethyl)-1,5-dimethyl-1H-pyrazole; (1,5-dimethyl-1H-pyrazol-3-yl)methylamine

Database IDs

• CAS Number: 423768-52-9
• MDL Number: MFCD03422531
• PubChem SID: 162039619
• PubChem CID: 2776367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8551328
• LogD (pH = 7.4): -1.2326844
• Log P: -0.19209248
• Molar Refractivity: 48.0623 cm^3
• Polarizability: 14.021952 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201.2-204.8°C/0.3mm

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%