[email protected]
CAS 17380-62-0 α-Phenylcyclopentanecarbonyl chloride molecular structure lightbox
CAS RN: 17380-62-0

α-Phenylcyclopentanecarbonyl chloride

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17380-62-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

17380-62-0 / 1-phenylcyclopentane-1-carbonyl chloride

Standard CAS: 17380-62-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17380-62-0
Multi CAS
No
Molecular Formula
C12H13ClO
Molecular Weight
208.680000
Exact Mass
208.065493
SMILES
C1CCC(C1)(C2=CC=CC=C2)C(=O)Cl
InChI
InChI=1S/C12H13ClO/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
NOYKUYNVZHTPCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
57.45
TPSA
17.07

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
3.8
Consensus LogP
3.31
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us