(2S)-2-[(4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 295321
• Molecular Formular: C19H19N7O6
• Molecular Mass: 441.39746
• Monoisotopic Mass: 441.13968136
• SMILES: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(n1)c(nc(n2)N)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• Synonyms: Pteroylglutamic acid; Folic acid dihydrate; 叶酸二水合物

Database IDs

• CAS Number: 75708-92-8
• EC Number: 200-419-0
• MDL Number: MFCD00079305
• Beilstein Number: 100781
• Merck Index: 144221
• PubChem SID: 180680852
• PubChem CID: 6037

CALCULATED PROPERTIES

• Acid pKa: 3.4343228
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -3.6574824
• LogD (pH = 7.4): -6.6446543
• Log P: -0.5357226
• Molar Refractivity: 112.2565 cm^3
• Polarizability: 41.210052 Å^3
• Polar Surface Area: 213.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 250°C dec.
• Optical Rotation: +18 (c=0.5 in 0.1N NaOH)

Safety Information

• RTECS: LP5425000
• TSCA Listed: 是

Product Information

• Purity: 97%