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CAS 2101238-70-2 (R)-2-(TERT-BUTOXYCARBONYL)-5-(METHYLSULFONYL)ISOINDOLINE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 2101238-70-2

(R)-2-(TERT-BUTOXYCARBONYL)-5-(METHYLSULFONYL)ISOINDOLINE-1-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2101238-70-2
  • Purity/Analytical Methods: >99.0%
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2101238-70-2 / (1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid

Standard CAS: 2101238-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101238-70-2
Multi CAS
No
Molecular Formula
C15H19NO6S
Molecular Weight
341.400000
Exact Mass
341.093309
SMILES
CC(C)(C)OC(=O)N1CC2=C([C@@H]1C(=O)O)C=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C15H19NO6S/c1-15(2,3)22-14(19)16-8-9-7-10(23(4,20)21)5-6-11(9)12(16)13(17)18/h5-7,12H,8H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKey
UEXJCBSEXADJCE-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.71
TPSA
100.98

LogP / Solubility

WLOGP
1.97
MLOGP
1.75
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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