(2,4-diaminopteridin-6-yl)methanol

• ChemBase ID: 150052
• Molecular Formular: C7H8N6O
• Molecular Mass: 192.17802
• Monoisotopic Mass: 192.07595891
• SMILES: c1c(nc2c(nc(nc2n1)N)N)CO
• Canonical SMILES: OCc1cnc2c(n1)c(N)nc(n2)N
• InChI: InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)
• InChIKey: CYNARAWTVHQHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diaminopteridin-6-yl)methanol
• IUPAC Traditional name: (2,4-diaminopteridin-6-yl)methanol
• Synonyms: 2,4-Diamino-6-hydroxymethylpteridine; 2,4-Pteridinediamine-6-methanol; 2,4-Diamino-6-pteridinemethanol; 2,4-Diamino-6-(hydroxymethyl)pteridine; 2,4-二氨基-6-蝶啶甲醇; 2,4-二氨基-6-羟甲基蝶啶

Database IDs

• CAS Number: 945-24-4
• EC Number: 213-412-2
• MDL Number: MFCD00006711
• PubChem SID: 24888551; 162244214
• PubChem CID: 70347

CALCULATED PROPERTIES

• Acid pKa: 13.829903
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.370043
• LogD (pH = 7.4): -1.3699155
• Log P: -1.3699137
• Molar Refractivity: 51.6415 cm^3
• Polarizability: 18.395554 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Orange-Yellow Solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Dhfr(24312)

Product Information

• Purity: >98% (TLC); 95%
• Empirical Formula (Hill Notation): C7H8N6O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 861634

Packaging
25 mg in glass bottle