2-amino-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 36151
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: c1(ncc(s1)C=O)N
• Canonical SMILES: Nc1ncc(s1)C=O
• InChI: InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6)
• InChIKey: HZKMBJCDAXLMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-amino-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Amino-5-formyl-1,3-thiazole; 2-Amino-1,3-thiazole-5-carboxaldehyde 96%; 2-Amino-5-formylthiazole; 2-Aminothiazole-5-carboxaldehyde; 2-Amino-thiazole-5-carbaldehyde; 2-Amino-1,3-thiazole-5-carbaldehyde; 2-aminothiazole-5-carbaldehyde; 2-AMINO-5-FORMYLTHIAZOLE; 2-氨基-5-甲酰基噻唑; 2-氨基噻唑-5-甲醛

Database IDs

• CAS Number: 1003-61-8
• MDL Number: MFCD02179570
• PubChem SID: 24884333; 160999458
• PubChem CID: 2737798

CALCULATED PROPERTIES

• Acid pKa: 15.763515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32740942
• LogD (pH = 7.4): 0.33224237
• Log P: 0.33230442
• Molar Refractivity: 31.8082 cm^3
• Polarizability: 11.256392 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-132 °C; 160-166°C; ca 160°C dec.
• Hydrophobicity(logP): -0.08

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Keep Cold; IRRITANT
• 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

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H4N2OS

DETAILS

Sigma Aldrich - 658111

Application
The presence of different functional groups allows differential attachment of an azo linkage and benzoxazolium salt providing cationic, delocalized azo dyes.1
Packaging
1 g in glass bottle