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CAS 387344-96-9 4-(4-BROMO-PYRAZOL-1-YLMETHYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 387344-96-9

4-(4-BROMO-PYRAZOL-1-YLMETHYL)-BENZOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260531 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS387344-96-9
  • Purity/Analytical Methods: >99.0%
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387344-96-9 / 4-[(4-bromopyrazol-1-yl)methyl]benzoic acid

Standard CAS: 387344-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
387344-96-9
Multi CAS
No
Molecular Formula
BC11H9O2Rn2
Molecular Weight
281.100000
Exact Mass
279.984740
InChI
InChI=1S/C11H9BrN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
XEVVSARAJARMBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.43
TPSA
55.12

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2
Consensus LogP
2.17
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.74

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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