2-amino-5-bromo-6-methylpyrimidin-4-ol

• ChemBase ID: 108464
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: Cc1c(Br)c(O)nc(N)n1
• Canonical SMILES: Nc1nc(C)c(c(n1)O)Br
• InChI: InChI=1S/C5H6BrN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)
• InChIKey: ADLWOFHKMXUDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-bromo-6-methylpyrimidin-4-ol
• Synonyms: 2-AMINO-5-BROMO-4-HYDROXY-6-METHYLPYRIMIDINE; 5-Bromo-6-methylisocytosine; 2-Amino-5-bromo-6-methyl-4-pyrimidinol; 2-Amino-5-bromo-6-methyl-4-pyrimidinol; 2-Amino-5-bromo-4-hydroxy-6-methylpyrimidine; 2-氨基-5-溴-6-甲基-4-咆嘧啶; 2-氨基-5-溴-6-甲基-4-嘧啶醇; 2-氨基-5-溴-4-羟基-6-甲基嘧啶

Database IDs

• CAS Number: 6307-35-3
• EC Number: 228-623-5
• MDL Number: MFCD00006092
• Beilstein Number: 4959
• PubChem SID: 162090145; 24852312
• PubChem CID: 80567

CALCULATED PROPERTIES

• Acid pKa: 11.187746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0904655
• LogD (pH = 7.4): 1.0905389
• Log P: 1.0906105
• Molar Refractivity: 41.8774 cm^3
• Polarizability: 15.1400385 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-246 °C(lit.); ca 240°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 97%; 99%
• Empirical Formula (Hill Notation): C5H6BrN3O

DETAILS

MP Biomedicals - 05207448

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 205206

Packaging
10 g in poly bottle