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CAS 1233501-44-4 (R)-3-CHLORO-1-(3,4-DICHLORO-PHENYL)-PROPAN-1-OL molecular structure lightbox
CAS RN: 1233501-44-4

(R)-3-CHLORO-1-(3,4-DICHLORO-PHENYL)-PROPAN-1-OL

  • Product code: SSC-027015
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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 1233501-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1233501-44-4 / (1R)-3-chloro-1-(3,4-dichlorophenyl)propan-1-ol

Standard CAS: 1233501-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233501-44-4
Multi CAS
No
Molecular Formula
C9H9Cl3O
Molecular Weight
239.500000
Exact Mass
237.971898
SMILES
C1=CC(=C(C=C1[C@@H](CCCl)O)Cl)Cl
InChI
InChI=1S/C9H9Cl3O/c10-4-3-9(13)6-1-2-7(11)8(12)5-6/h1-2,5,9,13H,3-4H2/t9-/m1/s1
InChIKey
MFBGPPIDBLVWIT-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.76
TPSA
20.23

LogP / Solubility

WLOGP
3.66
MLOGP
3.22
XLogP3
3.9
Consensus LogP
3.59
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-1.59

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
2

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