2-chloro-5-nitropyrimidin-4-amine

• ChemBase ID: 113944
• Molecular Formular: C4H3ClN4O2
• Molecular Mass: 174.54522
• Monoisotopic Mass: 173.99445304
• SMILES: n1c(c([N+](=O)[O-])cnc1Cl)N
• Canonical SMILES: Clc1ncc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
• InChIKey: RZGOEIWDMVQJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-nitropyrimidin-4-amine
• Synonyms: 4-Amino-2-chloro-5-nitropyrimidine; 2-Chloro-5-nitropyrimidin-4-amine; 2-氯-4-氨基-5-硝基嘧啶

Database IDs

• CAS Number: 1920-66-7
• EC Number: 217-648-7
• MDL Number: MFCD00127771
• PubChem SID: 162099348
• PubChem CID: 74716

CALCULATED PROPERTIES

• Acid pKa: 14.735735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3138015
• LogD (pH = 7.4): 1.3138015
• Log P: 1.3138015
• Molar Refractivity: 39.5553 cm^3
• Polarizability: 13.835423 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 221-226 °C
• Partition Coefficient: 0.154
• Hydrophobicity(logP): 0.786

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C4H3ClN4O2

DETAILS

Sigma Aldrich - 720321

Packaging
1 g in glass bottle
250 mg in glass bottle