methyl[1-(pyrimidin-4-yl)ethyl]amine dihydrochloride

• ChemBase ID: 143847
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: CC(c1ccncn1)NC.Cl.Cl
• Canonical SMILES: CNC(c1ccncn1)C.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-6(8-2)7-3-4-9-5-10-7;;/h3-6,8H,1-2H3;2*1H
• InChIKey: KOPRNKZXUDJJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(pyrimidin-4-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: methyl[1-(pyrimidin-4-yl)ethyl]amine dihydrochloride
• Synonyms: N-Methyl-1-pyrimidin-4-ylethanamine dihydrochloride

Database IDs

• MDL Number: MFCD13186340
• PubChem SID: 162238064
• PubChem CID: 53398822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3732033
• LogD (pH = 7.4): -0.64963406
• Log P: 0.25832042
• Molar Refractivity: 39.942 cm^3
• Polarizability: 15.585027 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H13Cl2N3

DETAILS

Sigma Aldrich - CBR00694

Other Notes
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Legal Information
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