1H-Pyrrole-2-carboxylicacid,4-[[[4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- supplier

Name
4-[(4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxy
EINECS
CAS No. 126092-98-6
Article Data4
CAS DataBase
Density 1.309 g/cm³
Solubility
Melting Point
Formula C₁₇H₂₂N₄O₅
Boiling Point 471.111 °C at 760 mmHg
Molecular Weight 362.385
Flash Point 238.72 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-[(4-tert-Butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxylic acid;
PSA 114.59000
LogP 2.80710

1H-Pyrrole-2-carboxylicacid,4-[[[4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- Specification

The CAS registry number of 1H-Pyrrole-2-carboxylicacid,4-[[[4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- is 126092-98-6. The systematic name is 4-[({4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrol-2-yl}carbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid. In addition, the molecular formula is C₁₇H₂₂N₄O₅ and the molecular weight is 362.38. It should be stored in a cool and dry place.

Physical properties about 1H-Pyrrole-2-carboxylicacid,4-[[[4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- are: (1)ACD/LogP: 2.99; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 17; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 114.59 Å²; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 94.219 cm³; (14)Molar Volume: 276.834 cm³; (15)Polarizability: 37.351 ×10^-24cm³; (16)Surface Tension: 47.835 dyne/cm; (17)Density: 1.309 g/cm³; (18)Flash Point: 238.72 °C; (19)Enthalpy of Vaporization: 77.306 kJ/mol; (20)Boiling Point: 471.111 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(C(=O)O)n(c1)C)c2cc(NC(=O)OC(C)(C)C)cn2C
(2)InChI: InChI=1/C17H22N4O5/c1-17(2,3)26-16(25)19-11-6-12(20(4)9-11)14(22)18-10-7-13(15(23)24)21(5)8-10/h6-9H,1-5H3,(H,18,22)(H,19,25)(H,23,24)
(3)InChIKey: UKRBNYGJOCAJEL-UHFFFAOYAZ

Product Name

4-[(4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxy

1H-Pyrrole-2-carboxylicacid,4-[[[4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- Specification

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