(5-phenylpyrimidin-2-yl)methanamine hydrochloride

• ChemBase ID: 244127
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1c(ncc(c1)c1ccccc1)CN.Cl
• Canonical SMILES: NCc1ncc(cn1)c1ccccc1.Cl
• InChI: InChI=1S/C11H11N3.ClH/c12-6-11-13-7-10(8-14-11)9-4-2-1-3-5-9;/h1-5,7-8H,6,12H2;1H
• InChIKey: LXRMQVXJZFUDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenylpyrimidin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-phenylpyrimidin-2-yl)methanamine hydrochloride
• Synonyms: (5-phenylpyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1240603-02-4
• MDL Number: MFCD11101134
• PubChem SID: 164300037
• PubChem CID: 71757421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8867723
• LogD (pH = 7.4): 0.8065637
• Log P: 1.302184
• Molar Refractivity: 55.8426 cm^3
• Polarizability: 22.93488 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.528

Product Information

• Purity: 95%; 98%