[email protected]
CAS 17768-34-2 3-Bromo-1-adamantaneacetic acid molecular structure lightbox
CAS RN: 17768-34-2

3-Bromo-1-adamantaneacetic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17768-34-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

17768-34-2 / 2-(3-bromo-1-adamantyl)acetic acid

Standard CAS: 17768-34-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17768-34-2
Multi CAS
No
Molecular Formula
C12H17BrO2
Molecular Weight
273.170000
Exact Mass
272.041190
SMILES
C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O
InChI
InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
HFGLWCBEPPFDDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.03
TPSA
37.3

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-2.12

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
7

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

Customers Also Viewed

Get In Touch

Contact Us