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CAS 126764-17-8 1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino molecular structure lightbox
CAS RN: 126764-17-8

1-Chloro-6,6-dimethyl-5-hept-2-en-4-ino

  • Product code: SSC-033933
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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: 100g
  • Available purity: 90%
  • 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 126764-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g 90% 0 Out of Stock Beijing Inquiry

126764-17-8 / (E)-1-chloro-6,6-dimethylhept-2-en-4-yne

Standard CAS: 126764-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126764-17-8
Multi CAS
No
Molecular Formula
C9H13Cl
Molecular Weight
156.650000
Exact Mass
156.070578
SMILES
CC(C)(C)C#C/C=C/CCl
InChI
InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
InChIKey
ZIXABMZBMHDFEZ-GQCTYLIASA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
1
Molar refractivity
47.09
TPSA
0.0000

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-1.67

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
1.5

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