METHYL 3-AMINO-5-METHYLTHIOPHENE-2-CARBOXYLATE
- Iupac Name：methyl 3-amino-5-methylthiophene-2-carboxylate
- CAS No.: 76575-71-8
- Molecular Weight：171.214
- Modify Date.: 2022-11-25 05:22
1. Names and Identifiers
- 1.1 Name
- METHYL 3-AMINO-5-METHYLTHIOPHENE-2-CARBOXYLATE
- 1.2 Synonyms
2-Thiophenecarboxylic acid, 3-amino-5-methyl-, methyl ester 3-Amino-5-methyl-2-thiophenecarboxylic acid methyl ester 3-AMINO-5-METHYL-THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER 3-Amino-5-methylthiophene-2-carboxylic acid methyl ester 3-AMINO-5-METHYLTHIOPHENE-2-CARBOXYLIC ACID, MET. ESTER 5-Methyl-3-aMinothiophene-2-carboxylic acid Methyl ester Methyl 3-aMino-5-Methylthiophen-2-carboxylate METHYL 3-AMINO-5-METHYLTHIOPHENE-2-CARBOXYLATE
- 1.3 CAS No.
- 76575-71-8
- 1.4 CID
- 818952
- 1.5 Molecular Formula
- C7H9NO2S (isomer)
- 1.6 Inchi
- InChI=1S/C7H9NO2S/c1-4-3-5(8)6(11-4)7(9)10-2/h3H,8H2,1-2H3
- 1.7 InChkey
- FVKMOPIFLCMZMI-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=CC(=C(S1)C(=O)OC)N
- 1.9 Isomers Smiles
- CC1=CC(=C(S1)C(=O)OC)N
2. Properties
- 2.1 Density
- 1.264
- 2.1 Melting point
- 84-85 oC (methanol )
- 2.1 Boiling point
- 319.2°C at 760 mmHg
- 2.1 Refractive index
- 1.586
- 2.1 Flash Point
- 146.9°C
- 2.1 Precise Quality
- 171.03500
- 2.1 PSA
- 80.56000
- 2.1 logP
- 2.00650
- 2.1 Solubility
- Very 微溶 (0.87 g/L) (25 oC),
- 2.2 Appearance
- Not Available
- 2.3 Storage
- Ambient temperatures.
- 2.4 Color/Form
- Yellow to Brown Solid
- 2.5 pKa
- 2.08±0.10(Predicted)
- 2.6 Water Solubility
- Slightly soluble in water.
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Hazard Class
- IRRITANT
5. Synthesis Route
76575-71-8Total: 1 Synthesis Route
7. Other Information
- 7.0 Usage
- Methyl 3-amino-5-methylthiophene-2-carboxylate is employed as a intermediate for pharmaceutical and chemical research.
8. Computational chemical data
- Molecular Weight: 171.214g/mol
- Molecular Formula: C7H9NO2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.1
- Exact Mass: 171.03539970
- Monoisotopic Mass: 171.03539970
- Complexity: 163
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 80.6
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQQAAAACAiB0AIyyYBABAiMACTSSACDAIAkChBAiB0AbMgIJjqgtZiAEYRm0AEo6UeISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Recommended Suppliers
-
- Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
- Tel:86-25-83697070
- Email:sales@chemlin.com.cn
-
- Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane
- Tel:0086-531-58773055
-
- Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
- Tel:86-755-33239182
-
- Products:It specializes in a comprehensive custom synthesis and manufacturing from gram to Multi ton production and also offer a laboratory scale multi-step synthesis of a wide variety of organic compounds .
- Tel:86-21-34226250
-
- Products:all kinds of fine chemicals, APIs, Bio-chemicals, from grams to kilograms, and larger scale. both with compounds in stock and custom synthesis.
- Tel:86-512-63009836
10. Realated Product Infomation
skype
12YRS
