(6-chloropyrimidin-4-yl)methanamine

• ChemBase ID: 63648
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(cc(nc1)CN)Cl
• Canonical SMILES: NCc1cc(Cl)ncn1
• InChI: InChI=1S/C5H6ClN3/c6-5-1-4(2-7)8-3-9-5/h1,3H,2,7H2
• InChIKey: JCRPPUPAPVOGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyrimidin-4-yl)methanamine
• IUPAC Traditional name: (6-chloropyrimidin-4-yl)methanamine
• Synonyms: (6-Chloropyrimidin-4-yl)methanamine

Database IDs

• CAS Number: 933702-18-2
• MDL Number: MFCD19982768
• PubChem SID: 162029387
• PubChem CID: 71299014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5165725
• LogD (pH = 7.4): -0.86294234
• Log P: 0.081197634
• Molar Refractivity: 36.5396 cm^3
• Polarizability: 13.868492 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%