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CAS 125605-10-9 (R)-4-CHLORO-1,3-BUTANEDIOL molecular structure lightbox
CAS RN: 125605-10-9

(R)-4-CHLORO-1,3-BUTANEDIOL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS125605-10-9
  • Purity/Analytical Methods: >99.0%
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125605-10-9 / (3R)-4-chlorobutane-1,3-diol

Standard CAS: 125605-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125605-10-9
Multi CAS
No
Molecular Formula
C4H9ClO2
Molecular Weight
124.560000
Exact Mass
124.029107
SMILES
C(CO)[C@H](CCl)O
InChI
InChI=1S/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m1/s1
InChIKey
IQDXPPKWNPMHJI-SCSAIBSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.43
TPSA
40.46

LogP / Solubility

WLOGP
-0.03
MLOGP
-0.04
XLogP3
-0.1
Consensus LogP
-0.06
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very 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)
-3.5

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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