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CAS 1251002-37-5 Trans-1,2,3,3A,5,9B-Hexahydro-Pyrrolo[3,4-C]Isoquinoline-4-Carboxylic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 1251002-37-5

Trans-1,2,3,3A,5,9B-Hexahydro-Pyrrolo[3,4-C]Isoquinoline-4-Carboxylic Acid Tert-Butyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1251002-37-5
  • Purity/Analytical Methods: >99.0%
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1251002-37-5 / tert-butyl (3aS,9bR)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-4-carboxylate

Standard CAS: 1251002-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251002-37-5
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2[C@H]3[C@H]1CNC3
InChI
InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-10-11-6-4-5-7-12(11)13-8-17-9-14(13)18/h4-7,13-14,17H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKey
CCFNXAQBRRJDFV-UONOGXRCSA-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
77.62
TPSA
41.57

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
1.8
Consensus LogP
2.16
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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