(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 263860
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(c(n(nc1C)C)OC)CN
• Canonical SMILES: COc1n(C)nc(c1CN)C
• InChI: InChI=1S/C7H13N3O/c1-5-6(4-8)7(11-3)10(2)9-5/h4,8H2,1-3H3
• InChIKey: KPSCRVKNEQXWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (5-methoxy-1,3-dimethylpyrazol-4-yl)methanamine
• Synonyms: (5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD11191785
• PubChem SID: 164319770
• PubChem CID: 28965606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1419868
• LogD (pH = 7.4): -1.5671355
• Log P: -0.41013578
• Molar Refractivity: 53.7428 cm^3
• Polarizability: 16.54967 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.376

Product Information

• Purity: 95%