6-aminopyrimidin-4-ol

• ChemBase ID: 22358
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: c1c(ncnc1O)N
• Canonical SMILES: Nc1ncnc(c1)O
• InChI: InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
• InChIKey: HFMLLTVIMFEQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyrimidin-4-ol
• IUPAC Traditional name: 6-aminopyrimidin-4-ol
• Synonyms: 4-Amino-6-pyrimidinol; 4-Hydroxy-6-aminopyrimidine; NSC 19868; 6-Amino-4(3H)-pyrimidinone; 6-Amino-4(1H)-pyrimidinone; 6-Amino-4-pyrimidinol 4-Amino-6-hydroxypyrimidine; 6-Aminopyrimidin-4(3H)-one; 6-Aminopyrimidin-4-ol; 4-Amino-6-hydroxypyrimidine; 6-Aminopyrimidin-4-ol; 4-Amino-6-hydroxypyrimidine; 4-氨基-6-羟基嘧啶

Database IDs

• CAS Number: 1193-22-2
• EC Number: 214-771-8
• MDL Number: MFCD00051502
• Beilstein Number: 112429
• PubChem SID: 160985665
• PubChem CID: 70944

CALCULATED PROPERTIES

• Acid pKa: 12.135416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10506059
• LogD (pH = 7.4): 0.1061375
• Log P: 0.10615924
• Molar Refractivity: 30.0306 cm^3
• Polarizability: 10.338673 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 262-264°C; 262-264°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%