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CAS 1538-22-3 (2S,3R)-3-methylpent-4-en-3-ol molecular structure lightbox
CAS RN: 1538-22-3

(2S,3R)-3-methylpent-4-en-3-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1538-22-3
  • Purity/Analytical Methods: >99.0%
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1538-22-3 / (2R,3S)-3-methylpent-4-en-2-ol

Standard CAS: 1538-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1538-22-3
Multi CAS
No
Molecular Formula
C6H12O
Molecular Weight
100.160000
Exact Mass
100.088815
SMILES
C[C@@H](C=C)[C@@H](C)O
InChI
InChI=1S/C6H12O/c1-4-5(2)6(3)7/h4-7H,1H2,2-3H3/t5-,6+/m0/s1
InChIKey
COIPQIFWUIDWLU-NTSWFWBYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.04
TPSA
20.23

LogP / Solubility

WLOGP
1.19
MLOGP
1.03
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-2.49

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
2.5

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