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CAS 948015-61-0 (3-Bromobenzyl)-cyanoacetic acid molecular structure lightbox
CAS RN: 948015-61-0

(3-Bromobenzyl)-cyanoacetic acid

  • Product code: SSC-210004
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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: 5g
  • 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 948015-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

948015-61-0 / 3-(3-bromophenyl)-2-cyanopropanoic acid

Standard CAS: 948015-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
948015-61-0
Multi CAS
No
Molecular Formula
BC10H8O2Rn
Molecular Weight
254.080000
Exact Mass
252.973840
InChI
InChI=1S/C10H8BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4H2,(H,13,14)
InChIKey
VIIKMPDZOKMEJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.58
TPSA
61.09

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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