2-amino-6-methyl-3,4-dihydropteridin-4-one

• ChemBase ID: 131081
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: Cc1cnc2c(n1)c(=O)[nH]c(n2)N
• Canonical SMILES: Cc1cnc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)
• InChIKey: UDOGNMDURIJYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 2-amino-6-methyl-3H-pteridin-4-one
• Synonyms: 6-Methylpterine; 2-Amino-6-methyl-4-pteridinol; 2-氨基-6-甲基-4-羟基蝶啶; 6-甲基蝶呤

Database IDs

• CAS Number: 708-75-8
• MDL Number: MFCD00012137
• PubChem SID: 162225359
• PubChem CID: 69724

CALCULATED PROPERTIES

• Acid pKa: 10.012147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82664925
• LogD (pH = 7.4): -0.8275417
• Log P: -0.8266052
• Molar Refractivity: 46.4079 cm^3
• Polarizability: 16.21394 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7N5O