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CAS 625095-56-9 (3S)-3-(3-chlorophenyl)-3-hydroxypropanoic acid molecular structure lightbox
CAS RN: 625095-56-9

(3S)-3-(3-chlorophenyl)-3-hydroxypropanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260122 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS625095-56-9
  • Purity/Analytical Methods: >99.0%
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625095-56-9 / 3-(3-chlorophenyl)-3-hydroxypropanoic acid

Standard CAS: 625095-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
625095-56-9
Multi CAS
Yes
Molecular Formula
C9H9CLO3
Molecular Weight
200.620000
Exact Mass
200.024022
InChI
InChI=1S/C9H9ClO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKey
SUGIWOQOKKWXRH-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.66
TPSA
57.53

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.63

Drug-likeness / Medicinal Chemistry

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

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