1-Methyl-4-nitropyrrole-2-carboxylic acid - CAS 13138-78-8

Catalog:	BB007311
Product Name:	1-Methyl-4-nitropyrrole-2-carboxylic acid
CAS:	13138-78-8
Synonyms:	1-methyl-4-nitropyrrole-2-carboxylic acid

Technical Data

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Patents

Computed Properties

IUPAC Name:	1-methyl-4-nitropyrrole-2-carboxylic acid
Description:	1-Methyl-4-nitropyrrole-2-carboxylic acid (CAS# 13138-78-8) is used in the synthesis of Lexitropsin and distamycin analogs with antimicrobial activities.
Molecular Weight:	170.12
Molecular Formula:	C6H6N2O4
Canonical SMILES:	CN1C=C(C=C1C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
InChI Key:	GEGNYFQOFWUIFG-UHFFFAOYSA-N
Boiling Point:	367.1 °C at 760 mmHg
Purity:	95 %
Density:	1.54 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD02180913
LogP:	1.15470

Publication Number	Title	Priority Date
CA-3071155-A1	Novel cystobactamide derivatives	20170823
CN-110997627-A	Novel cystobacter amide derivatives	20170823
EP-3672937-A1	Novel cystobactamide derivatives	20170823
US-2020190020-A1	Novel cystobactamide derivatives	20170823
WO-2019038405-A1	NEW CYSTOBACTAMIDE DERIVATIVES	20170823

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Related Functional Groups

Pyrroles

[78540-03-1]
1-phenyl-1H-pyrrole-2-carboxylic acid
[1263208-95-2]
Ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
[31894-56-1]
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate
[1175521-35-3]
Farinomalein
[2368945-96-2]
N-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)acetamide
[2973-17-3]
N-Allylmaleimide

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.03275668
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.03275668
Rotatable Bond Count:	1
Topological Polar Surface Area:	88 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4