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CAS 102276-54-0 [(4S)-4-Methyl-2-oxooctyl]phosphonic acid dimethyl ester molecular structure lightbox
CAS RN: 102276-54-0

[(4S)-4-Methyl-2-oxooctyl]phosphonic acid dimethyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260423 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS102276-54-0
  • Purity/Analytical Methods: >99.0%
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102276-54-0 / (4S)-1-dimethoxyphosphoryl-4-methyloctan-2-one

SCHEMBL9785162 | OGGRBKUQRPKXIC-UHFFFAOYSA-N | Dimethyl 2-oxo-4-methyloctylphosphonate

Standard CAS: 102276-54-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102276-54-0
Multi CAS
Yes
Molecular Formula
C11H23O4P
Molecular Weight
250.270000
Exact Mass
250.133396
SMILES
CCCC[C@H](C)CC(=O)CP(=O)(OC)OC
InChI
InChI=1S/C11H23O4P/c1-5-6-7-10(2)8-11(12)9-16(13,14-3)15-4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKey
OGGRBKUQRPKXIC-JTQLQIEISA-N
Synonyms
SCHEMBL9785162 OGGRBKUQRPKXIC-UHFFFAOYSA-N Dimethyl 2-oxo-4-methyloctylphosphonate

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
64.8
TPSA
52.6

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
2.1
Consensus LogP
2.74
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly 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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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