6-amino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 121025
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(c(=O)[nH]c(=O)cc1N)C
• Canonical SMILES: Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N3O2/c1-8-3(6)2-4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10)
• InChIKey: GZLZRPNUDBIQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-methyl-2,4(1H,3H)-pyrimidinedione; 6-Amino-1-methyluracil; 6-amino-1-methylpyrimidine-2,4(1H,3H)-dione; 6-Amino-1-methyluracil; 6-氨基-1-甲基尿嘧啶

Database IDs

• CAS Number: 2434-53-9
• EC Number: 219-422-3
• MDL Number: MFCD00075366
• Beilstein Number: 127771
• PubChem SID: 162215378; 24861442
• PubChem CID: 75520

CALCULATED PROPERTIES

• Acid pKa: 8.675466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1331009
• LogD (pH = 7.4): -1.154993
• Log P: -1.1328143
• Molar Refractivity: 43.802 cm^3
• Polarizability: 12.646898 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335-H313
• 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: 96%; 97%
• Empirical Formula (Hill Notation): C5H7N3O2

DETAILS

Sigma Aldrich - 346799

Packaging
25 g in glass bottle