cyclopropyl(4-methylpyrimidin-2-yl)methanamine dihydrochloride

• ChemBase ID: 244573
• Molecular Formular: C9H15Cl2N3
• Molecular Mass: 236.1415
• Monoisotopic Mass: 235.06430286
• SMILES: c1(nc(ccn1)C)C(C1CC1)N.Cl.Cl
• Canonical SMILES: Cc1ccnc(n1)C(C1CC1)N.Cl.Cl
• InChI: InChI=1S/C9H13N3.2ClH/c1-6-4-5-11-9(12-6)8(10)7-2-3-7;;/h4-5,7-8H,2-3,10H2,1H3;2*1H
• InChIKey: FMBYSAKUZONUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-methylpyrimidin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: cyclopropyl(4-methylpyrimidin-2-yl)methanamine dihydrochloride
• Synonyms: cyclopropyl(4-methylpyrimidin-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22628551
• PubChem SID: 164300483
• PubChem CID: 71757542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7255602
• LogD (pH = 7.4): 0.0032838082
• Log P: 0.77412856
• Molar Refractivity: 46.9852 cm^3
• Polarizability: 18.462551 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.108

Product Information

• Purity: 95%