pyrimidin-4-ylmethanamine

• ChemBase ID: 66823
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1nc(ccn1)CN
• Canonical SMILES: NCc1ccncn1
• InChI: InChI=1S/C5H7N3/c6-3-5-1-2-7-4-8-5/h1-2,4H,3,6H2
• InChIKey: AUHXBTKGPUVFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-ylmethanamine; (pyrimidin-4-yl)methanamine
• IUPAC Traditional name: pyrimidin-4-ylmethanamine
• Synonyms: (pyrimidin-4-ylmethyl)amine; 4-(Aminomethyl)pyrimidine; 4-AMINOMETHYLPYRIMIDINE; pyrimidin-4-ylmethanamine

Database IDs

• CAS Number: 45588-79-2
• MDL Number: MFCD06796202; MFCD07375466
• PubChem SID: 162032559
• PubChem CID: 12933348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3955812
• LogD (pH = 7.4): -1.7673115
• Log P: -0.74302423
• Molar Refractivity: 30.6735 cm^3
• Polarizability: 11.900802 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%