2-amino-5,6-dimethylpyrimidin-4-ol

• ChemBase ID: 42221
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1c(c(c(nc1N)C)C)O
• Canonical SMILES: Nc1nc(C)c(c(n1)O)C
• InChI: InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10)
• InChIKey: APWRLAZEMYLHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6-dimethylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5,6-dimethylpyrimidin-4-ol
• Synonyms: 2-Amino-5,6-dimethyl-4-pyrimidinol; 2-Amino-5,6-dimethyl-4-hydroxypyrimidine; 2-Amino-5,6-dimethyl-4-hydroxypyrimidine; 2-Amino-4-hydroxy-5,6-dimethylpyrimidine; 2-Amino-5,6-dimethyl-4-hydroxypyrimidine; 2-氨基-5,6-二甲基-4-羟基嘧啶

Database IDs

• CAS Number: 3977-23-9
• EC Number: 223-611-6
• MDL Number: MFCD00023258
• PubChem SID: 24878051; 162046984
• PubChem CID: 77600

CALCULATED PROPERTIES

• Acid pKa: 12.869166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83495784
• LogD (pH = 7.4): 0.8352738
• Log P: 0.8352793
• Molar Refractivity: 39.2958 cm^3
• Polarizability: 13.846917 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 316-318°C dec.; 333-337 °C(lit.); 341 °C; 341°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 96%; 97%
• Empirical Formula (Hill Notation): C6H9N3O

DETAILS

Sigma Aldrich - 534617

Packaging
1 g in glass bottle