propyl 2-amino-5-(pyrimidin-5-yl)benzoate

• ChemBase ID: 241938
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(cc(c2cncnc2)ccc1N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1cc(ccc1N)c1cncnc1
• InChI: InChI=1S/C14H15N3O2/c1-2-5-19-14(18)12-6-10(3-4-13(12)15)11-7-16-9-17-8-11/h3-4,6-9H,2,5,15H2,1H3
• InChIKey: MZUXENCQJUUBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-5-(pyrimidin-5-yl)benzoate
• IUPAC Traditional name: propyl 2-amino-5-(pyrimidin-5-yl)benzoate
• Synonyms: propyl 2-amino-5-(pyrimidin-5-yl)benzoate

Database IDs

• MDL Number: MFCD20563808
• PubChem SID: 164297848
• PubChem CID: 64385994

CALCULATED PROPERTIES

• Acid pKa: 18.592113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4007776
• LogD (pH = 7.4): 2.4008415
• Log P: 2.4008422
• Molar Refractivity: 73.8568 cm^3
• Polarizability: 28.73024 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%