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CAS 1097834-88-2 3-Bromo-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester molecular structure lightbox
CAS RN: 1097834-88-2

3-Bromo-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester

  • Product code: SSC-011102
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1097834-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
0.1g >95% 3 In Stock Beijing Inquiry
0.25g >95% 3 In Stock Shenzhen Inquiry
5g >95% 3 In Stock Shanghai Inquiry
10g >95% 3 In Stock Shanghai Inquiry

1097834-88-2 / 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate

1-tert-butyl 2-methyl 3-bromo-1H-pyrrole-1,2-dicarboxylate | MFCD24469434 | 3-Bromo-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester

Standard CAS: 1097834-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097834-88-2
Multi CAS
No
Molecular Formula
C11H14BrNO4
Molecular Weight
304.140000
Exact Mass
303.010620
SMILES
CC(C)(C)OC(=O)N1C=CC(=C1C(=O)OC)Br
InChI
InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4/h5-6H,1-4H3
InChIKey
LLWNJLSKYPDNOF-UHFFFAOYSA-N
Synonyms
1-tert-butyl 2-methyl 3-bromo-1H-pyrrole-1,2-dicarboxylate MFCD24469434 3-Bromo-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate SCHEMBL16007324

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
65.1
TPSA
57.53

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

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