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CAS 49642-47-9 Pentanoic acid, 2-methyl-, (R)- molecular structure lightbox
CAS RN: 49642-47-9

Pentanoic acid, 2-methyl-, (R)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260201 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS49642-47-9
  • Purity/Analytical Methods: >99.0%
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49642-47-9 / 2-methylpentanoic acid

Standard CAS: 49642-47-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
49642-47-9
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
InChI
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey
OVBFMEVBMNZIBR-RXMQYKEDSA-N

Physical Properties

Density
0.919-0.922
Physical Description
Colorless liquid; colourless to pale yellow liquid with a caramel, pungent odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.71
TPSA
37.3

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.8
Consensus LogP
1.54
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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