pyrimidin-4-ylmethanamine hydrochloride

• ChemBase ID: 28672
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: c1nc(ccn1)CN.Cl
• Canonical SMILES: NCc1ccncn1.Cl
• InChI: InChI=1S/C5H7N3.ClH/c6-3-5-1-2-7-4-8-5;/h1-2,4H,3,6H2;1H
• InChIKey: IHYUPLGHQKJENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-ylmethanamine hydrochloride
• IUPAC Traditional name: pyrimidin-4-ylmethanamine hydrochloride
• Synonyms: 4-(Aminomethyl)pyrimidine hydrochloride; 4-Pyrimidinemethylamine hydrochloride; 4-(Aminomethyl)pyrimidine hydrochloride; 4-(氨甲基)嘧啶盐酸盐

Database IDs

• CAS Number: 45588-79-2; 1138011-17-2
• MDL Number: MFCD07375466
• PubChem SID: 160991979
• PubChem CID: 42614178

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

• Melting Point: 176-178°C; ca 177°C(dec)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%