bis(propan-2-yl)pteridine-2,4-diamine; phosphoric acid

• ChemBase ID: 131558
• Molecular Formular: C12H21N6O4P
• Molecular Mass: 344.306701
• Monoisotopic Mass: 344.13618981
• SMILES: CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.Nc1nc2nc(C(C)C)c(nc2c(n1)N)C(C)C
• InChI: InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)
• InChIKey: YNQBQYASRYRNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl)pteridine-2,4-diamine; phosphoric acid
• IUPAC Traditional name: diisopropylpteridine-2,4-diamine; phosphoric acid
• Synonyms: 2,4-Diamino-6,7-diisopropylpteridine phosphate salt; 2,4-二氨基-6,7-二异丙基蝶啶 磷酸盐

Database IDs

• CAS Number: 84176-65-8
• EC Number: 282-331-2
• MDL Number: MFCD00012733
• PubChem SID: 24893297; 162225836
• PubChem CID: 264001

CALCULATED PROPERTIES

• Acid pKa: 15.878708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0656626
• LogD (pH = 7.4): 2.0657477
• Log P: 2.0657487
• Molar Refractivity: 72.9336 cm^3
• Polarizability: 26.7661 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - D0781

包装
1, 5 g in glass bottle