2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid supplier

Name
2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid
EINECS 281-140-1
CAS No. 83863-74-5
Article Data3
CAS DataBase
Density 1.38 g/cm³
Solubility
Melting Point
Formula C₈H₉NO₄
Boiling Point 414 °C at 760 mmHg
Molecular Weight 183.164
Flash Point 204.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Carboxy-1-methyl-1H-pyrrole-2-acetic acid;
PSA 79.53000
LogP 0.35040

2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid Specification

The 2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid, with the CAS registry number 83863-74-5, is also known as 3-Carboxy-1-methyl-1H-pyrrole-2-acetic acid. Its EINECS registry number is 281-140-1. This chemical's molecular formula is C₈H₉NO₄ and molecular weight is 183.16. What's more, both its IUPAC name and systematic name are the same which is called 2-(Carboxymethyl)-1-methylpyrrole-3-carboxylic acid.

Physical properties about 2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid are: (1) ACD/LogP: 0.17; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.29; (4) ACD/LogD (pH 7.4): -4.27; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.03; (8) ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 57.53 Å²; (13) Index of Refraction: 1.582; (14) Molar Refractivity: 44.04 cm³; (15)Molar Volume: 131.8 cm³; (16) Surface Tension: 54.1 dyne/cm; (17) Density: 1.38 g/cm³; (18) Flash Point: 204.2 °C; (19) Enthalpy of Vaporization: 70.31 kJ/mol; (20) Boiling Point: 414 °C at 760 mmHg; (21) Vapour Pressure: 1.36E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(n(cc1)C)CC(=O)O
(2) InChI: InChI=1/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
(3) InChIKey: HCEANTQTOYOMSH-UHFFFAOYAC

Product Name

2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid

2-Carboxymethyl-1-methylpyrrole-3-carboxylic acid Specification

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