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CAS 2169639-98-7 Benzoic acid, 4-bromo-3-(1-methylethyl)-, methyl ester molecular structure lightbox
CAS RN: 2169639-98-7

Benzoic acid, 4-bromo-3-(1-methylethyl)-, methyl ester

  • Product code: SSC-104402
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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 2169639-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2169639-98-7 / methyl 4-bromo-3-propan-2-ylbenzoate

Standard CAS: 2169639-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2169639-98-7
Multi CAS
No
Molecular Formula
C11H13BrO2
Molecular Weight
257.120000
Exact Mass
256.009890
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)OC)Br
InChI
InChI=1S/C11H13BrO2/c1-7(2)9-6-8(11(13)14-3)4-5-10(9)12/h4-7H,1-3H3
InChIKey
KGPUVQSKTNZKSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.57
TPSA
26.3

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-1.9

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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