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CAS 81007-64-9 (S)-1-CHLOROHEPTAN-2-OL molecular structure lightbox
CAS RN: 81007-64-9

(S)-1-CHLOROHEPTAN-2-OL

  • Product code: SSC-189608
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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 81007-64-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

81007-64-9 / (2S)-1-chloroheptan-2-ol

Standard CAS: 81007-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81007-64-9
Multi CAS
No
Molecular Formula
C7H15CLO
Molecular Weight
150.640000
Exact Mass
150.081143
InChI
InChI=1S/C7H15ClO/c1-2-3-4-5-7(9)6-8/h7,9H,2-6H2,1H3/t7-/m0/s1
InChIKey
PLOHTJPTRQIWDY-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.87
TPSA
20.23

LogP / Solubility

WLOGP
2.17
MLOGP
1.9
XLogP3
2.5
Consensus LogP
2.19
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.1

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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