N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine dihydrochloride

• ChemBase ID: 143768
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: Cn1cc(cn1)CNC1CC1.Cl.Cl
• Canonical SMILES: Cn1ncc(c1)CNC1CC1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-11-6-7(5-10-11)4-9-8-2-3-8;;/h5-6,8-9H,2-4H2,1H3;2*1H
• InChIKey: BXBKIWNEKYUNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine dihydrochloride
• Synonyms: N-[(1-Methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD09870079
• PubChem SID: 162237985
• PubChem CID: 44827714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5589497
• LogD (pH = 7.4): -1.0162798
• Log P: 0.42501923
• Molar Refractivity: 55.4206 cm^3
• Polarizability: 17.054916 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H15Cl2N3

DETAILS

Sigma Aldrich - CBR00693

Other Notes
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Legal Information
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