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CAS 1378814-84-6 (2,6-dichloro-3-methylphenyl)methanol molecular structure lightbox
CAS RN: 1378814-84-6

(2,6-dichloro-3-methylphenyl)methanol

  • Product code: SSC-047558
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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 1378814-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1378814-84-6 / (2,6-dichloro-3-methylphenyl)methanol

Standard CAS: 1378814-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378814-84-6
Multi CAS
No
Molecular Formula
C8H8Cl2O
Molecular Weight
191.050000
Exact Mass
189.995220
SMILES
CC1=C(C(=C(C=C1)Cl)CO)Cl
InChI
InChI=1S/C8H8Cl2O/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
InChIKey
CYPLSIRGEFFQAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.12
TPSA
20.23

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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