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CAS 1199-64-0 1H-Pyrrole-2,5-dicarboxylic acid, monomethyl ester molecular structure lightbox
CAS RN: 1199-64-0

1H-Pyrrole-2,5-dicarboxylic acid, monomethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260326 100mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1199-64-0
  • Purity/Analytical Methods: >99.0%
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1199-64-0 / 5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid

5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid | 5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid | RefChem:101808

Standard CAS: 1199-64-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199-64-0
Multi CAS
Yes
Molecular Formula
C7H7NO4
Molecular Weight
169.130000
Exact Mass
169.037508
SMILES
COC(=O)C1=CC=C(N1)C(=O)O
InChI
InChI=1S/C7H7NO4/c1-12-7(11)5-3-2-4(8-5)6(9)10/h2-3,8H,1H3,(H,9,10)
InChIKey
RSCFOPAKJCCZNX-UHFFFAOYSA-N
Synonyms
5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid 5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid RefChem:101808 5-(Methoxycarbonyl)-1H-pyrrole-2-carboxylate 963-870-9

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.09
TPSA
79.39

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.8
Consensus LogP
0.58
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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