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CAS 2601-89-0 2,3-Dichloropropionitrile molecular structure lightbox
CAS RN: 2601-89-0

2,3-Dichloropropionitrile

  • Product code: SSC-122824
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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: 5g, 10g, 1g, 25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 2601-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 5 In Stock Shanghai Inquiry
10g >95% 5 In Stock Beijing Inquiry
1g >95% 3 In Stock Shenzhen Inquiry
25g >95% 2 In Stock Shenzhen Inquiry
100g >95% 1 In Stock Beijing Inquiry

2601-89-0 / 2,3-dichloropropanenitrile

Standard CAS: 2601-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2601-89-0
Multi CAS
No
Molecular Formula
C3H3Cl2N
Molecular Weight
123.970000
Exact Mass
122.964255
SMILES
C(C(C#N)Cl)Cl
InChI
InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2
InChIKey
RJJDLPQZNANQDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.97
TPSA
23.79

LogP / Solubility

WLOGP
1.36
MLOGP
1.18
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-2.51

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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