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CAS 174699-78-6 (S)-2-CHLORO-1-(3-CHLORO-PHENYL)-ETHANOL molecular structure lightbox
CAS RN: 174699-78-6

(S)-2-CHLORO-1-(3-CHLORO-PHENYL)-ETHANOL

  • Product code: SSC-076637
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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 174699-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

174699-78-6 / (1S)-2-chloro-1-(3-chlorophenyl)ethanol

Standard CAS: 174699-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174699-78-6
Multi CAS
No
Molecular Formula
C8H8Cl2O
Molecular Weight
191.050000
Exact Mass
189.995220
SMILES
C1=CC(=CC(=C1)Cl)[C@@H](CCl)O
InChI
InChI=1S/C8H8Cl2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,11H,5H2/t8-/m1/s1
InChIKey
LBSKQOSGSUKVDG-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.13
TPSA
20.23

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.03

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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