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CAS 10488-68-3 4-Chloro-3-hydroxy-butyricacidmethylester molecular structure lightbox
CAS RN: 10488-68-3

4-Chloro-3-hydroxy-butyricacidmethylester

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Batchno.20250902 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS10488-68-3
  • Purity/Analytical Methods: >99.0%
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10488-68-3 / methyl 4-chloro-3-hydroxybutanoate

methyl (3S)-4-chloro-3-hydroxybutanoate | DTXSID60363764 | RefChem:353066

Standard CAS: 10488-68-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10488-68-3
Multi CAS
Yes
Molecular Formula
C5H9ClO3
Molecular Weight
152.570000
Exact Mass
152.024022
SMILES
COC(=O)CC(CCl)O
InChI
InChI=1S/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3
InChIKey
WMRINGSAVOPXTE-UHFFFAOYSA-N
Synonyms
methyl (3S)-4-chloro-3-hydroxybutanoate DTXSID60363764 RefChem:353066 DTXCID00314811 (S)-methyl-4-chloro-3-hydroxybutyrate

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.36
TPSA
46.53

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
Consensus LogP
0.09
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.14
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)
-3.54

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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