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CAS 1186663-53-5 3-Bromo-4-(1H-pyrazol-1-yl)benzaldehyde molecular structure lightbox
CAS RN: 1186663-53-5

3-Bromo-4-(1H-pyrazol-1-yl)benzaldehyde

  • Product code: SSC-018586
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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: 5g, 0.25g, 0.1g, 1g
  • 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 1186663-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 3 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1186663-53-5 / 3-bromo-4-pyrazol-1-ylbenzaldehyde

3-Bromo-4-(1-Pyrazolyl)benzaldehyde | 3-BROMO-4-(1H-PYRAZOL-1-YL)BENZALDEHYDE | 3-bromo-4-pyrazol-1-ylbenzaldehyde

Standard CAS: 1186663-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186663-53-5
Multi CAS
No
Molecular Formula
C10H7BrN2O
Molecular Weight
251.080000
Exact Mass
249.974180
SMILES
C1=CN(N=C1)C2=C(C=C(C=C2)C=O)Br
InChI
InChI=1S/C10H7BrN2O/c11-9-6-8(7-14)2-3-10(9)13-5-1-4-12-13/h1-7H
InChIKey
FMIRAGCHJMGIFJ-UHFFFAOYSA-N
Synonyms
3-Bromo-4-(1-Pyrazolyl)benzaldehyde 3-BROMO-4-(1H-PYRAZOL-1-YL)BENZALDEHYDE 3-bromo-4-pyrazol-1-ylbenzaldehyde MFCD11656798 DTXSID60693896

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.65
TPSA
34.89

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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