Basic information
- CAS
69687-80-5- Standard SMILES
COC(=O)c1cc(C)[nH]c1C- InChIKey
OQWZEJIISPYZPW-UHFFFAOYSA-N- Molecular formula
- C8H11NO2
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.07897859
Overview
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate is a member of pyrroles.
Names & identifiers
- Preferred name
- Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
- IUPAC
- methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
- English name
- METHYL 2,5-DIMETHYLPYRROLE-3-CARBOXYLATE
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate69687-80-5DTXSID70343855RefChem:353682DTXCID50294932METHYL 2,5-DIMETHYLPYRROLE-3-CARBOXYLATEMFCD002038591H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, methyl esterMaybridge1_008495SCHEMBL78402orb3030510HMS565K03
Show more names
2,5-Dimethyl-3-(methoxycarbonyl)-1H-pyrroleMethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate, 95+%2,5-dimethylpyridine-3-carboxylic acidmethyl ester2,5-DIMETHYLPYRROLE-3-CARBOXYLIC ACID METHYL ESTERMethyl 2,5-Dimethyl-1H-Pyrrole-3-Carboxylate(WXC04289)2,5-Dimethyl-1H-pyrrole-3-carboxylic acid methyl ester1H-Pyrrole-3-carboxylicacid,2,5-dimethyl-,methylester(9CI)
CHEBI:183474Fr13771CCG-41625SBB086922AKOS006229774SB621242,5-dimethyl,4-(carbomethoxy) pyrroleAS-40808
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 115 °C · 115 °C
- Boiling point
- 294 ℃ · 294℃
- Density
- 1.108 · 1.108
- Flash point
- 132 ℃ · 132℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 16.87 · 16.87±0.50(Predicted)
- CAS DataBase Reference
- 69687 · 69687-80-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety data
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271
Chemistry & industry
Suppliers45 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
斯芬克司药物研发（天津）股份有限公司022-66211289-818 13652044576 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
斯芬克司药物研发（天津）股份有限公司022-66211289-843 13672102692 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海卡洛化学有限公司
Related reactions
6 records
Compound notes
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