CAS No.54474-50-9,2,4-DIMETHYL-3-PYRROLEPROPIONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54474-50-9
Name:	2,4-DIMETHYL-3-PYRROLEPROPIONIC ACID
Article Data:	26

Formula:	C₉H₁₃NO₂
Molecular Weight:	167.208
Synonyms:	Pyrrole-3-propionicacid, 2,4-dimethyl- (6CI,7CI);3-(2,4-Dimethyl-1H-pyrrol-3-yl)propionic acid;
Density:	1.159 g/cm³
Melting Point:	140-141 °C
Boiling Point:	332.8 °C at 760 mmHg
Flash Point:	155.1 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	53.09000
LogP:	1.64870

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Specification

The 1H-Pyrrole-3-propanoicacid, 2,4-dimethyl-, with the CAS registry number 54474-50-9, is also known as ZINC04202577. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₉H₁₃NO₂ and molecular weight is 167.21. Its IUPAC name is called 3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoate.

Physical properties of 1H-Pyrrole-3-propanoicacid, 2,4-dimethyl-: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.36; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 46.08 cm³; (14)Molar Volume: 144.2 cm³; (15)Surface Tension: 48.3 dyne/cm; (16)Density: 1.159 g/cm³; (17)Flash Point: 155.1 °C; (18)Enthalpy of Vaporization: 60.75 kJ/mol; (19)Boiling Point: 332.8 °C at 760 mmHg; (20)Vapour Pressure: 5.67E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CNC(=C1CCC(=O)[O-])C
(2)InChI: InChI=1S/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)/p-1
(3)InChIKey: SAGABBLUUSFKNW-UHFFFAOYSA-M