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CAS 1251004-07-5 6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRIDINE-2-CARBOXYLIC ACIDTERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1251004-07-5

6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRIDINE-2-CARBOXYLIC ACIDTERT-BUTYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1251004-07-5
  • Purity/Analytical Methods: >99.0%
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1251004-07-5 / tert-butyl (3aS,7aS)-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

Standard CAS: 1251004-07-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1251004-07-5
Multi CAS
No
Molecular Formula
C12H20N2O3
Molecular Weight
240.300000
Exact Mass
240.147393
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(=O)NC[C@H]2C1
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-8-4-10(15)13-5-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKey
ZRLSHURDLKOJJN-BDAKNGLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.41
TPSA
58.64

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
0.4
Consensus LogP
0.76
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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