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CAS 2612-26-2 2-N-BUTYLPROPANE-1,3-DIOL molecular structure lightbox
CAS RN: 2612-26-2

2-N-BUTYLPROPANE-1,3-DIOL

  • Product code: SSC-123025
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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: 10g
  • 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 2612-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

2612-26-2 / 2-butylpropane-1,3-diol

Standard CAS: 2612-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2612-26-2
Multi CAS
No
Molecular Formula
C7H16O2
Molecular Weight
132.200000
Exact Mass
132.115030
SMILES
CCCCC(CO)CO
InChI
InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
InChIKey
SIMYRXPCIUXDGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.19
TPSA
40.46

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
1.1
Consensus LogP
0.85
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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