[email protected]
CAS 54540-53-3 Benzene, 1-(3-bromopropyl)-4-methyl- molecular structure lightbox
CAS RN: 54540-53-3

Benzene, 1-(3-bromopropyl)-4-methyl-

  • Product code: SSC-162246
GET A QUOTE
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: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 54540-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

54540-53-3 / 1-(3-bromopropyl)-4-methylbenzene

Standard CAS: 54540-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54540-53-3
Multi CAS
Yes
Molecular Formula
C10H13BR
Molecular Weight
213.110000
Exact Mass
212.020060
InChI
InChI=1S/C10H13Br/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKey
XXRBJMPVYKNDPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
Molar refractivity
53.29
TPSA
0.0000

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
4.1
Consensus LogP
3.45
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.66

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us