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CAS 1653-31-2 2-Tridecanol molecular structure lightbox
CAS RN: 1653-31-2

2-Tridecanol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: ICTT0633
  • Purity/Analytical Methods: >98.0%(GC)
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1653-31-2 / tridecan-2-ol

Standard CAS: 1653-31-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1653-31-2
Multi CAS
No
Molecular Formula
C13H28O
Molecular Weight
200.360000
Exact Mass
200.214016
SMILES
CCCCCCCCCCCC(C)O
InChI
InChI=1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3
InChIKey
HKOLRKVMHVYNGG-UHFFFAOYSA-N

Physical Properties

Physical Description
mp = 23 deg C; [ChemIDplus] Colorless melt; mp = 29-30 deg C

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.52
TPSA
20.23

LogP / Solubility

WLOGP
4.29
MLOGP
3.77
XLogP3
5.6
Consensus LogP
4.55
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-0.9

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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