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Home> Encyclopedia >Other Organic Chemicals>Pharmaceutical Intermediates>Organic Intermediate
Methyl 3-amino-4-methylthiophene-2-carboxylate structure
Methyl 3-amino-4-methylthiophene-2-carboxylate structure

Methyl 3-amino-4-methylthiophene-2-carboxylate

Iupac Name:methyl 3-amino-4-methylthiophene-2-carboxylate
CAS No.: 85006-31-1
Molecular Weight:171.214
Modify Date.: 2022-11-22 16:50
Introduction:

white to light yellow crystal powder

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1. Names and Identifiers
1.1 Name
Methyl 3-amino-4-methylthiophene-2-carboxylate
1.2 Synonyms

2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester 3-AMINO-4-METHYL-2-THIOPHENECARBOXYLIC ACID METHYL ESTER 3-AMINO-4-METHYLTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER 3-AMINO-4-METHYLTHIOPHENECARBOXYLIC ACID METHYL ESTER EINECS 285-060-8 LABOTEST-BB LT00453517 M3A4MT2C Methyl 3-amino-4-methyl-2-thenoate METHYL 3-AMINO-4-METHYL-2-THIOPHENECARBOXYLATE Methyl 3-amino-4-methylthiophen-2-carboxylate Methyl-3-amino-4-methylthiophen-2-carboxylat Methyl3-amino-4-methylthiophene-2-carboxylate MFCD00051822

1.3 CAS No.
85006-31-1
1.4 CID
123584
1.5 EINECS(EC#)
285-060-8
1.6 Molecular Formula
C7H9NO2S (isomer)
1.7 Inchi
InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
1.8 InChkey
YICRPERKKBDRSP-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CSC(=C1N)C(=O)OC
1.10 Isomers Smiles
CC1=CSC(=C1N)C(=O)OC
2. Properties
2.1 Density
1.264
2.1 Melting point
88-90℃
2.1 Boiling point
318.6 °C at 760 mmHg
2.1 Refractive index
1.586
2.1 Flash Point
>100oC
2.1 Precise Quality
171.03500
2.1 PSA
80.56000
2.1 logP
2.00650
2.1 Appearance
little yellow to off-white crystal powder
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
white to light yellow crystal powder Methyl 3-amino-4-methylthiophene-2-carboxylate Preparation Products And Raw materials Raw materials
2.4 pKa
1.71±0.10(Predicted)
2.5 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
3.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 44 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (81.82%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (81.82%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (79.55%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H412 (15.91%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4. Safety and Handling
4.1 Symbol
GHS07
4.1 Hazard Codes
Xi
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
2
4.1 Specification

The Methyl 3-amino-4-methylthiophene-2-carboxylate with cas registry number of 85006-31-1 is also known as 3-Amino-4-methylthiophene-2-carboxylic acid methyl ester. It belongs to the following categories: Esters; Thiophenes & Benzothiophenes; Organic acids; API intermediates; Thiophen. It also has an EINECS registry number which is 285-060-8 with appearance of white to light yellow crystal powder. Besides, both its systematic name and IUPAC name are the same which is called methyl 3-amino-4-methylthiophene-2-carboxylate.

The physical properties about this chemical are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.28; (6)ACD/BCF (pH 7.4): 23.29; (7)ACD/KOC (pH 5.5): 331.21; (8)ACD/KOC (pH 7.4): 331.27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 45.47 cm3; (14)Molar Volume: 135.3 cm3; (15)Surface Tension: 49.3 dyne/cm; (16)Density: 1.264 g/cm3; (17)Flash Point: 146.5 °C; (18)Enthalpy of Vaporization: 56.01 kJ/mol; (19)Boiling Point: 318.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000357 mmHg at 25°C.

Preparation: this chemical can be made by 4-methyl-3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester together with reagent MH2OH . HCl and solvent acetonitrile. The reaction time is 5 hours.

Uses of 3-amino-4-methylthiophene-2-carboxylate: it can be used to synthetize 7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione with urea. The reaction occurs at temperature of 200 ℃ with solvent dimethylformamide. The reaction time is 90 min with 77% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Hence, wear suitable protective clothing during using it. And avoid contact with skin and eyes. Do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1scc(c1N)C;
(2)InChI: InChI=1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3;
(3)InChIKey: YICRPERKKBDRSP-UHFFFAOYAE

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 BRN
973196
9.1 Chemical Properties
white to light yellow crystal powder
9.2 Uses
Methyl 3-Amino-4-methylthiophene-2-carboxylate is a versatile reactant used in various syntheses. It is used in the preparation of (oxalylamino)benzoic acids and (carboxyheteroarylamino)oxalic acids as selective and orally bioavailable nonpeptide inhibitors of protein-tyrosine phosphatase 1B.
10. Computational chemical data
  • Molecular Weight: 171.214g/mol
  • Molecular Formula: C7H9NO2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2
  • 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: AAADccBiMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQQAAAADAiF2AKiyYBABAiMAgTSSACDAIAkCBAAiBUATMgIJjqgNRiAEYQmwAEoqUaIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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