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CAS 115661-18-2 3,4-dichloro-2-hydroxybenzonitrile molecular structure lightbox
CAS RN: 115661-18-2

3,4-dichloro-2-hydroxybenzonitrile

  • Product code: SSC-015436
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115661-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Hong Kong Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g -- 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g -- 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shenzhen Inquiry

115661-18-2 / 3,4-dichloro-2-hydroxybenzonitrile

3,4-Dichloro-2-hydroxybenzonitrile | MFCD25459311 | SCHEMBL11244164

Standard CAS: 115661-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115661-18-2
Multi CAS
No
Molecular Formula
C7H3Cl2NO
Molecular Weight
188.010000
Exact Mass
186.959169
SMILES
C1=CC(=C(C(=C1C#N)O)Cl)Cl
InChI
InChI=1S/C7H3Cl2NO/c8-5-2-1-4(3-10)7(11)6(5)9/h1-2,11H
InChIKey
PKURWWNWSLXZHM-UHFFFAOYSA-N
Synonyms
3,4-Dichloro-2-hydroxybenzonitrile MFCD25459311 SCHEMBL11244164 3,4-dichloro-2-hydroxy-benzonitrile AKOS027440703

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.84
TPSA
44.02

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3.4
Consensus LogP
2.74
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.04

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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