2-amino-6-methylpyrimidin-4-ol

• ChemBase ID: 51093
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1c(nc(cc1O)C)N
• Canonical SMILES: Cc1cc(O)nc(n1)N
• InChI: InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
• InChIKey: KWXIPEYKZKIAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-methylpyrimidin-4-ol
• Synonyms: 2-amino-6-methylpyrimidin-4-ol; 2-Amino-4-hydroxy-6-methylpyrimidine; 2-Amino-6-methyl-4-pyrimidinol; 6-Methylisocytosine; 2-Amino-4-hydroxy-6-methylpyrimidine; 2-Amino-6-methyl-4-pyrimidinol; 2-氨基-6-甲基-4-嘧啶醇; 6-甲基异胞嘧啶; 2-氨基-4-羟基-6-甲基嘧啶

Database IDs

• CAS Number: 3977-29-5
• EC Number: 223-612-1
• MDL Number: MFCD00006095
• Beilstein Number: 3531
• PubChem SID: 24891022; 162055856
• PubChem CID: 1532

CALCULATED PROPERTIES

• Acid pKa: 12.474553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3212866
• LogD (pH = 7.4): 0.32184708
• Log P: 0.3218579
• Molar Refractivity: 34.2546 cm^3
• Polarizability: 12.092217 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); ca 305°C dec.
• Hydrophobicity(logP): -0.942

Safety Information

• Storage Warning: IRRITANT
• RTECS: UW7362250
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H7N3O

DETAILS

MP Biomedicals - 05207523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A58003

Packaging
25, 100 g in poly bottle