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CAS 141846-57-3 ALPHA-L-ERYTHRO-PENTOFURANOSYL CHLORIDE-2-DEOXY-BIS(4-METHYL BENZOATE) molecular structure lightbox
CAS RN: 141846-57-3

ALPHA-L-ERYTHRO-PENTOFURANOSYL CHLORIDE-2-DEOXY-BIS(4-METHYL BENZOATE)

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250315 1g In stock Shanghai Inquiry
Batchno.20250203 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20251224 250mg In stock Shanghai Inquiry
Batchno.20250414 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS141846-57-3
  • Purity/Analytical Methods: >99.0%
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141846-57-3 / [(2S,3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

Standard CAS: 141846-57-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
141846-57-3
Multi CAS
No
Molecular Formula
C21H21ClO5
Molecular Weight
388.800000
Exact Mass
388.107752
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H](C[C@@H](O2)Cl)OC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m1/s1
InChIKey
FJHSYOMVMMNQJQ-CEXWTWQISA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
100.98
TPSA
61.83

LogP / Solubility

WLOGP
4.04
MLOGP
3.58
XLogP3
4.9
Consensus LogP
4.17
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 7 of 7 companies. For more detailed information, please visit ECHA C&L website.

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