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CAS 1141669-53-5 3-Bromo-4-(1H-imidazol-1-yl)benzoic Acid molecular structure lightbox
CAS RN: 1141669-53-5

3-Bromo-4-(1H-imidazol-1-yl)benzoic Acid

  • Product code: SSC-014034
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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: 0.1g, 0.25g, 5g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1141669-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Beijing Inquiry

1141669-53-5 / 3-bromo-4-imidazol-1-ylbenzoic acid

Benzoic acid, 3-bromo-4-(1H-imidazol-1-yl)- | RefChem:1079074 | 3-BROMO-4-(1H-IMIDAZOL-1-YL)BENZOIC ACID

Standard CAS: 1141669-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1141669-53-5
Multi CAS
No
Molecular Formula
C10H7BrN2O2
Molecular Weight
267.080000
Exact Mass
265.969090
SMILES
C1=CC(=C(C=C1C(=O)O)Br)N2C=CN=C2
InChI
InChI=1S/C10H7BrN2O2/c11-8-5-7(10(14)15)1-2-9(8)13-4-3-12-6-13/h1-6H,(H,14,15)
InChIKey
DPGOYWGOSVWTDZ-UHFFFAOYSA-N
Synonyms
Benzoic acid, 3-bromo-4-(1H-imidazol-1-yl)- RefChem:1079074 3-BROMO-4-(1H-IMIDAZOL-1-YL)BENZOIC ACID 3-Bromo-4-(1-imidazolyl)benzoic Acid MFCD11656807

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.22
TPSA
55.12

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.69

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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