1,3-thiazol-2-amine

• ChemBase ID: 69481
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: s1c(ncc1)N
• Canonical SMILES: Nc1nccs1
• InChI: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
• InChIKey: RAIPHJJURHTUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-amine
• IUPAC Traditional name: aminothiazole
• Synonyms: 2-Thiazolamine; Aminothiazole; 2-Thiazylamine; Basedoe; 2-Thiazolylamine; 4-Thiazolin-2-onimine; 2-Amino-1,3-thiazole; Abadole; Aminothiazole; 2-Aminothiazole; 1,3-Thiazol-2-amine; 2-Amino-1,3-thiazole 99%; thiazol-2-amine; 2-Aminothiazole; 2-Aminothiazol; 2-噻唑胺; 2-氨基噻唑

Database IDs

• CAS Number: 96-50-4
• EC Number: 202-511-6
• MDL Number: MFCD00005325
• Beilstein Number: 105738
• Merck Index: 14479
• PubChem SID: 24847523; 24846344; 162035207
• PubChem CID: 2155
• CHEMBL: 344760
• Chemspider ID: 2070
• KEGG ID: D02479
• Unique Ingredient Identifier: 5K8WKN668K
• Wikipedia Title: Aminothiazole

CALCULATED PROPERTIES

• Acid pKa: 16.842812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35919747
• LogD (pH = 7.4): 0.48542967
• Log P: 0.48736265
• Molar Refractivity: 25.4401 cm^3
• Polarizability: 9.282185 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 100 g/l (20 °C) in water
• Apperance: light yellow crystals
• Melting Point: 85-92 °C; 86 - 89 °C; 88-92°C; 91-93 °C(lit.); 91-93°C
• Boiling Point: 117 °C (20 hPa); 117°C; 117°C/15mm
• Auto Ignition Point: 600 °C

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: XJ2100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-68
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• NFPA704:
  

  0

  2

  0
• GHS Hazard statements: H302-H319; H341-H302
• GHS Precautionary statements: P281-P264-P301+P312-P308+P313-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥90% (NT); 95+%; 97%
• Grade: technical
• Salt Data: Free Base
• Impurities: ≤3% water
• Empirical Formula (Hill Notation): C3H4N2S

DETAILS

Sigma Aldrich - 123129

Application
Used in a mild Ulmann coupling with 2-chlorobenzoic acids mediated by ultrasonic irradiation.1
Packaging
100, 500 g in poly bottle
5 g in glass bottle