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CAS 594-60-5 2,3-Dimethyl-2-butanol molecular structure lightbox
CAS RN: 594-60-5

2,3-Dimethyl-2-butanol

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 1g In stock Inquiry
Batchno.20250818 25g In stock Inquiry
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Batchno.20251123 25g Out of stock 8-10 business days Inquiry
  • Product code: LIND920364
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594-60-5 / 2,3-dimethylbutan-2-ol

Standard CAS: 594-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
594-60-5
Multi CAS
No
Molecular Formula
C6H14O
Molecular Weight
102.170000
Exact Mass
102.104465
InChI
InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3
InChIKey
IKECULIHBUCAKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.14
TPSA
20.23

LogP / Solubility

WLOGP
1.41
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-2.34

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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