3-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]propanoic acid

• ChemBase ID: 250702
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(nc(nc(n1)CCC(=O)O)N)Nc1ccccc1
• Canonical SMILES: OC(=O)CCc1nc(Nc2ccccc2)nc(n1)N
• InChI: InChI=1S/C12H13N5O2/c13-11-15-9(6-7-10(18)19)16-12(17-11)14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19)(H3,13,14,15,16,17)
• InChIKey: YHFYRDPSKOMPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]propanoic acid
• Synonyms: 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoic acid

Database IDs

• CAS Number: 91719-85-6
• MDL Number: MFCD07339359
• PubChem SID: 164306612
• PubChem CID: 7064066

CALCULATED PROPERTIES

• Acid pKa: 3.0924282
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.15088688
• LogD (pH = 7.4): -1.5414598
• Log P: 0.79727787
• Molar Refractivity: 71.1179 cm^3
• Polarizability: 25.608559 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%