(2-phenylpyrimidin-5-yl)methanamine

• ChemBase ID: 281438
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1(ncc(cn1)CN)c1ccccc1
• Canonical SMILES: NCc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H11N3/c12-6-9-7-13-11(14-8-9)10-4-2-1-3-5-10/h1-5,7-8H,6,12H2
• InChIKey: VEYBWISUTPJSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylpyrimidin-5-yl)methanamine
• IUPAC Traditional name: (2-phenylpyrimidin-5-yl)methanamine
• Synonyms: (2-phenylpyrimidin-5-yl)methylamine; (2-PHENYLPYRIMIDIN-5-YL)METHANAMINE

Database IDs

• CAS Number: 944905-11-7
• MDL Number: MFCD10696911
• PubChem SID: 180666969
• PubChem CID: 45792593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4562624
• LogD (pH = 7.4): 0.04657208
• Log P: 1.5301865
• Molar Refractivity: 66.6068 cm^3
• Polarizability: 22.220934 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%; 98%