2-amino-6-chloropyrimidin-4-ol hydrate

• ChemBase ID: 67954
• Molecular Formular: C4H6ClN3O2
• Molecular Mass: 163.56234
• Monoisotopic Mass: 163.01485413
• SMILES: c1(nc(cc(n1)Cl)O)N.O
• Canonical SMILES: Oc1cc(Cl)nc(n1)N.O
• InChI: InChI=1S/C4H4ClN3O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H3,6,7,8,9);1H2
• InChIKey: KBQIJULVUFJCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloropyrimidin-4-ol hydrate
• IUPAC Traditional name: 2-amino-6-chloropyrimidin-4-ol hydrate
• Synonyms: 2-Amino-6-chloropyrimidin-4-ol hydrate; 2-Amino-4-chloro-6-hydroxypyrimidine hydrate; 2-Amino-6-chloro-4-pyrimidinol hydrate; 2-Amino-6-chloro-4-pyrimidinol hydrate; 2-氨基-4-氯-6-羟基嘧啶水合物; 2-氨基-6-氯-4-嘧啶甲醇 水合物

Database IDs

• CAS Number: 410530-71-1; 206658-81-3
• EC Number: 214-785-4
• MDL Number: MFCD00149407
• Beilstein Number: 509212
• PubChem SID: 24890901; 162033687
• PubChem CID: 12910888

CALCULATED PROPERTIES

• Acid pKa: 11.630182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0146967
• LogD (pH = 7.4): 1.0146842
• Log P: 1.0147096
• Molar Refractivity: 35.5292 cm^3
• Polarizability: 12.373084 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: ≥98.0% (AT); 95+%; 98%
• Grade: purum
• Impurities: 5-15% water
• Empirical Formula (Hill Notation): C4H4ClN3O · xH2O

DETAILS

Sigma Aldrich - A47028

Packaging
25 g in poly bottle