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CAS 51079-52-8 2-Heptanol, 4,6-dimethyl- molecular structure lightbox
CAS RN: 51079-52-8

2-Heptanol, 4,6-dimethyl-

  • Product code: SSC-157874
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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: 0.25g
  • 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 51079-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

51079-52-8 / 4,6-dimethylheptan-2-ol

Standard CAS: 51079-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51079-52-8
Multi CAS
No
Molecular Formula
C9H20O
Molecular Weight
144.250000
Exact Mass
144.151415
InChI
InChI=1S/C9H20O/c1-7(2)5-8(3)6-9(4)10/h7-10H,5-6H2,1-4H3
InChIKey
YYUGBYFBCFRGNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.92
TPSA
20.23

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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