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CAS 10051-45-3 Sodium Heptanoate molecular structure lightbox
CAS RN: 10051-45-3

Sodium Heptanoate

  • Product code: SSC-001092
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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: ≥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 10051-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

10051-45-3 / sodium heptanoate

Sodium heptanoate | EINECS 233-180-6 | DTXSID70143357

Standard CAS: 10051-45-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10051-45-3
Multi CAS
Yes
Molecular Formula
C7H13NaO2
Molecular Weight
152.170000
Exact Mass
152.081324
SMILES
CCCCCCC(=O)[O-].[Na+]
InChI
InChI=1S/C7H14O2.Na/c1-2-3-4-5-6-7(8)9;/h2-6H2,1H3,(H,8,9);/q;+1/p-1
InChIKey
NMTDPTPUELYEPL-UHFFFAOYSA-M
Synonyms
Sodium heptanoate EINECS 233-180-6 DTXSID70143357 RefChem:183906 DTXCID6065848

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
33.77
TPSA
40.13

LogP / Solubility

WLOGP
-2.29
MLOGP
-2.02
XLogP3
-2.29
Consensus LogP
-2.2
Log S (ESOL)
0.99
Class (ESOL)
Highly soluble
Log S (Ali)
0.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.65
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.27

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 6 of 6 companies. For more detailed information, please visit ECHA C&L website.

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