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CAS 258516-82-4 2-CHLOROMETHOXY-1,3-DIISOPROPYL-BENZENE molecular structure lightbox
CAS RN: 258516-82-4

2-CHLOROMETHOXY-1,3-DIISOPROPYL-BENZENE

  • Product code: SSC-122483
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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 258516-82-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

258516-82-4 / 2-(chloromethoxy)-1,3-di(propan-2-yl)benzene

Standard CAS: 258516-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258516-82-4
Multi CAS
No
Molecular Formula
C13H19ClO
Molecular Weight
226.740000
Exact Mass
226.112443
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OCCl
InChI
InChI=1S/C13H19ClO/c1-9(2)11-6-5-7-12(10(3)4)13(11)15-8-14/h5-7,9-10H,8H2,1-4H3
InChIKey
XYMTUFXXCMZHCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
65.97
TPSA
9.23

LogP / Solubility

WLOGP
4.51
MLOGP
3.97
XLogP3
4.8
Consensus LogP
4.43
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.9

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
1.5

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