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CAS 118417-75-7 methyl (2R)-3-chloro-2-methylpropionate molecular structure lightbox
CAS RN: 118417-75-7

methyl (2R)-3-chloro-2-methylpropionate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINR926639
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118417-75-7 / methyl (2R)-3-chloro-2-methylpropanoate

(R)-Methyl 3-chloro-2-methylpropanoate | AKOS006384565 | (R)-Methyl3-chloro-2-methylpropanoate

Standard CAS: 118417-75-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118417-75-7
Multi CAS
No
Molecular Formula
C5H9ClO2
Molecular Weight
136.580000
Exact Mass
136.029107
SMILES
C[C@@H](CCl)C(=O)OC
InChI
InChI=1S/C5H9ClO2/c1-4(3-6)5(7)8-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKey
CHTWJLYZRAJEKG-BYPYZUCNSA-N
Synonyms
(R)-Methyl 3-chloro-2-methylpropanoate AKOS006384565 (R)-Methyl3-chloro-2-methylpropanoate

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.9
TPSA
26.3

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-2.82

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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