methyl 2-(2-amino-1,3-thiazol-4-yl)acetate

• ChemBase ID: 42227
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(scc1CC(=O)OC)N
• Canonical SMILES: COC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C6H8N2O2S/c1-10-5(9)2-4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: XTQKFBGFHDNUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
• Synonyms: (2-Amino-thiazol-4-yl)acetic acid methyl ester; Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate; Methyl 2-amino-4-thiazoleacetate; (2-Amino-thiazol-4-yl)-acetic acid methyl ester hydrochloride; (2-Amino-thiazol-4-yl)-acetic acid methyl ester; 2-氨基-4-噻唑乙酸甲酯

Database IDs

• CAS Number: 64987-16-2; 76629-18-0
• MDL Number: MFCD00129969; MFCD03086082
• PubChem SID: 24883922; 162046990; 24883564
• PubChem CID: 738059

CALCULATED PROPERTIES

• Acid pKa: 16.69953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6169931
• LogD (pH = 7.4): 0.65632856
• Log P: 0.65685534
• Molar Refractivity: 41.1448 cm^3
• Polarizability: 15.64479 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 119 - 121 °C; 119-121°C; 120-124 °C; 123 - 125°C
• Partition Coefficient: 0.157
• Hydrophobicity(logP): -0.093

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - 649724

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 653020

Packaging
5 g in glass bottle