(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid dihydrate

• ChemBase ID: 147482
• Molecular Formular: C19H25N7O8
• Molecular Mass: 479.4439
• Monoisotopic Mass: 479.1764608
• SMILES: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC1=Nc2c([nH]c(nc2=O)N)NC1.O.O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(nc2=O)N.O.O
• InChI: InChI=1S/C19H21N7O6.2H2O/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;;/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);2*1H2/t12-;;/m0../s1
• InChIKey: UOHHAQNWTOGSOL-LTCKWSDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid dihydrate
• IUPAC Traditional name: dihydrofolic acid dihydrate
• Synonyms: Dihydrofolic acid dihydrate; 二氢叶酸 二水合物

Database IDs

• CAS Number: 207226-40-2
• MDL Number: MFCD00149226
• PubChem SID: 162241670; 24856440
• PubChem CID: 71311277

CALCULATED PROPERTIES

• Acid pKa: 3.381581
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -5.0415783
• LogD (pH = 7.4): -8.116197
• Log P: -1.8052275
• Molar Refractivity: 120.9914 cm^3
• Polarizability: 40.931744 Å^3
• Polar Surface Area: 207.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C19H21N7O6 · 2H2O

DETAILS

Sigma Aldrich - 271462

Packaging
25, 100 mg in glass bottle