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CAS 1350475-48-7 Racemic-(3aS,8R,8aS)-tert-butyl 8-hydroxy-3,3a,8,8a-tetrahydroindeno[1,2-c]pyrrole-2(1H)-carboxylate molecular structure lightbox
CAS RN: 1350475-48-7

Racemic-(3aS,8R,8aS)-tert-butyl 8-hydroxy-3,3a,8,8a-tetrahydroindeno[1,2-c]pyrrole-2(1H)-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1350475-48-7
  • Purity/Analytical Methods: >99.0%
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1350475-48-7 / tert-butyl (3aR,4R,8bR)-4-hydroxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate

Standard CAS: 1350475-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350475-48-7
Multi CAS
No
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)C3=CC=CC=C3[C@@H]2O
InChI
InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-8-12-10-6-4-5-7-11(10)14(18)13(12)9-17/h4-7,12-14,18H,8-9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKey
ISCNQMDGGSOEQD-IHRRRGAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.44
TPSA
49.77

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
1.8
Consensus LogP
2.28
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

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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