4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

• ChemBase ID: 3809
• Molecular Formular: C14H12N6O3
• Molecular Mass: 312.28348
• Monoisotopic Mass: 312.09708827
• SMILES: c1(c2c(nc(N)n1)ncc(n2)CNc1ccc(C(=O)O)cc1)O
• Canonical SMILES: Nc1nc(O)c2c(n1)ncc(n2)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
• InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: @pteroic acid; pteroic acid
• Synonyms: Pteroic acid; Pteroic Acid; Pteroic acid; 4-{[(2-Amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid; 蝶酸

Database IDs

• CAS Number: 119-24-4
• MDL Number: MFCD00075823
• PubChem SID: 160967246; 24898244; 46505016; 46508179
• PubChem CID: 95054; 4472713

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7261662
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.069196306
• LogD (pH = 7.4): -1.846245
• Log P: 0.77763087
• Molar Refractivity: 84.1687 cm^3
• Polarizability: 30.324709 Å^3
• Polar Surface Area: 147.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.98
• LOG S: -3.28
• Solubility (Water): 1.84e-01 g/l

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• Storage Warning: Irritant/Light Sensitive/Hygroscopic
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥93%; 95%; 98%

DETAILS

MP Biomedicals - 02156431

Purity: 95%

DrugBank - DB04196

Drug information: experimental

DrugBank - DB04357

Drug information: experimental

Sigma Aldrich - P1781

包装
25, 50, 100 mg in glass bottle