5-nitropyrimidine-4,6-diol

• ChemBase ID: 75058
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: n1cnc(c(c1O)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(O)ncnc1O
• InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)
• InChIKey: ABTLZAVJDRUDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyrimidine-4,6-diol
• IUPAC Traditional name: 5-nitropyrimidine-4,6-diol
• Synonyms: 4,6-Dihydroxy-5-nitropyrimidine; 4,6-Dihydroxy-5-nitropyrimidine; 4,6-DIHYDROXY-5-NITRO PYRIMIDINE; 4,6-Dihydroxy-5-nitropyrimdine; 5-Nitro-4,6-pyrimidinediol; 4,6-二羟基-5-硝基嘧啶; 5-硝基-4,6-嘧啶二醇

Database IDs

• CAS Number: 2164-83-2
• EC Number: 218-504-6
• MDL Number: MFCD00006110
• Beilstein Number: 611622
• PubChem SID: 24847710; 162039976
• PubChem CID: 75105

CALCULATED PROPERTIES

• Acid pKa: 9.076422
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5713912
• LogD (pH = 7.4): 0.56262505
• Log P: 0.57150406
• Molar Refractivity: 33.6316 cm^3
• Polarizability: 11.983056 Å^3
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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: 95%; 98%
• Empirical Formula (Hill Notation): C4H3N3O4

DETAILS

MP Biomedicals - 05210043

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126233

Packaging
25 g in poly bottle