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CAS 1260859-31-1 2-(2-BROMOPHENYL)-5-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1260859-31-1

2-(2-BROMOPHENYL)-5-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-032252
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1260859-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1260859-31-1 / 2-(2-bromophenyl)-5-methyl-1H-imidazole-4-carboxylic acid

Standard CAS: 1260859-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260859-31-1
Multi CAS
No
Molecular Formula
C11H9BrN2O2
Molecular Weight
281.100000
Exact Mass
279.984740
SMILES
CC1=C(N=C(N1)C2=CC=CC=C2Br)C(=O)O
InChI
InChI=1S/C11H9BrN2O2/c1-6-9(11(15)16)14-10(13-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
YJZGZDVPKFHTDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.42
TPSA
65.98

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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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