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CAS 22422-27-1 Benzenemethanol, α-(2-chloroethyl)-4-methyl- molecular structure lightbox
CAS RN: 22422-27-1

Benzenemethanol, α-(2-chloroethyl)-4-methyl-

  • Product code: SSC-109321
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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 22422-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22422-27-1 / 3-chloro-1-(4-methylphenyl)propan-1-ol

Standard CAS: 22422-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22422-27-1
Multi CAS
No
Molecular Formula
C10H13ClO
Molecular Weight
184.660000
Exact Mass
184.065493
SMILES
CC1=CC=C(C=C1)C(CCCl)O
InChI
InChI=1S/C10H13ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5,10,12H,6-7H2,1H3
InChIKey
QJCQUQOXLUQZDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.48
TPSA
20.23

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-1.96

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
2

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