CAS 81569-25-7 Methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate (HCID 737584)

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Basic information

CAS: 81569-25-7
Standard SMILES: COC(=O)c1nc(N)sc1C(C)C
InChIKey: YEJDFNBFDCUMAG-UHFFFAOYSA-N
Molecular formula: C8H12N2O2S
Average molar mass: 200.26 g/mol
Monoisotopic mass: 200.06194862

Names & identifiers

Preferred name: Methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
IUPAC: methyl 2-amino-5-propan-2-yl-1,3-thiazole-4-carboxylate
English name: Methyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylate
Molecular formula: C8H12N2O2S
Molecular weight: 200.26

Names & synonyms

81569-25-7methyl 2-amino-5-(propan-2-yl)-1,3-thiazole-4-carboxylate4-THIAZOLECARBOXYLIC ACID, 2-AMINO-5-(1-METHYLETHYL)-, METHYL ESTERDTXSID40353264RefChem:814049DTXCID90304327861-368-3Methyl 2-amino-5-isopropylthiazole-4-carboxylatemethyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylateMFCD01924792methyl 2-amino-5-propan-2-yl-1,3-thiazole-4-carboxylate4-Thiazolecarboxylicacid, 2-amino-5-(1-methylethyl)-, methyl ester

Show more names

M2708G1SMR000336356ZINC001681712-amino-5-isopropyl-4-thiazolecarboxylic acid methyl ester

1W-0612Oprea1_430357MLS000720616SCHEMBL1096595CHEMBL1727584YEJDFNBFDCUMAG-UHFFFAOYSA-NHMS2734A09ALBB-028092

Database identifiers

CAS: 81569-25-7
PubChem CID: 737584

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 93.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 199

Experimental & physicochemical properties

Solubility>30 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 150 · 150-152°C
Boiling point: 337.1 · 337.1±30.0 °C(Predicted)
Density: 1.233 · 1.233±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.84 · 2.84±0.10(Predicted)
form: solid
Appearance: Yellow to green Solid
InChI: 1S/C8H12N2O2S/c1-4(2)6-5(7(11)12-3)10-8(9)13-6/h4H,1-3H3,(H2,9,10)
InChIKey: YEJDFNBFDCUMAG-UHFFFAOYSA-N
SMILES: O=C(OC)C1=C(C(C)C)SC(N)=N1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2934100090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P363-P403+P233-P405-P501