2-amino-4,6-dichloropyrimidine-5-carbaldehyde

• ChemBase ID: 40299
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: n1c(nc(c(c1Cl)C=O)Cl)N
• Canonical SMILES: O=Cc1c(Cl)nc(nc1Cl)N
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H2,8,9,10)
• InChIKey: GOJUJUVQIVIZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dichloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-amino-4,6-dichloropyrimidine-5-carbaldehyde
• Synonyms: 2-Amino-4,6-dichloro-5-pyrimidinecarbaldehyde; 2-amino-4,6-dichloropyrimidine-5-carbaldehyde; 2-Amino-4,6-dichloro-pyrimidine-5-carbaldehyde; 2-Amino-4,6-dichloropyrimidine-5-carboxaldehyde; 2-Amino-4,6-dichloropyrimidine-5-carboxaldehyde; 2-氨基-4,6-二氯嘧啶-5-甲醛

Database IDs

• CAS Number: 5604-46-6
• MDL Number: MFCD03001242
• PubChem SID: 24884222; 162045062
• PubChem CID: 265546

CALCULATED PROPERTIES

• Acid pKa: 15.218821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2605401
• LogD (pH = 7.4): 1.2605416
• Log P: 1.2605416
• Molar Refractivity: 45.6849 cm^3
• Polarizability: 15.712934 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-224 °C; 300 °C; 300°C; ca 220°C
• Hydrophobicity(logP): 1.108

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Air Sensitive; Harmful/Irritant; IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3Cl2N3O

DETAILS

Sigma Aldrich - 656720

Application
Substrate used in the synthesis of an N-terminal surrogate in amino acid and peptide analogues.1
Packaging
1 g in glass bottle