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CAS 1092286-09-3 Methyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 1092286-09-3

Methyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-010303
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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, 5g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 1092286-09-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1092286-09-3 / methyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate

methyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate | RefChem:816268 | 825-182-6

Standard CAS: 1092286-09-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092286-09-3
Multi CAS
No
Molecular Formula
C7H8BrNO2
Molecular Weight
218.050000
Exact Mass
216.973840
SMILES
CC1=C(NC=C1Br)C(=O)OC
InChI
InChI=1S/C7H8BrNO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3,9H,1-2H3
InChIKey
GZBZIQHPQZDXHK-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate RefChem:816268 825-182-6 Methyl 4-Bromo-3-methylpyrrole-2-carboxylate MFCD11557220

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.57
TPSA
42.09

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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