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CAS 2371-42-8 2-METHYLISOBORNEOL molecular structure lightbox
CAS RN: 2371-42-8

2-METHYLISOBORNEOL

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6 package records6 with current stock5 grade groups
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Batchno.20250827 1ml In stock Shanghai, Guangdong Inquiry
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  • Product code: starshine_CAS2371-42-8
  • Purity/Analytical Methods: >99.0%
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2371-42-8 / 1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol

Standard CAS: 2371-42-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2371-42-8
Multi CAS
No
Molecular Formula
C11H20O
Molecular Weight
168.280000
Exact Mass
168.151415
SMILES
CC1(C2CCC1(C(C2)(C)O)C)C
InChI
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3
InChIKey
LFYXNXGVLGKVCJ-UHFFFAOYSA-N

Physical Properties

Melting Point
170 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.85
TPSA
20.23

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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