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CAS 105340-73-6 3-Oxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 105340-73-6

3-Oxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carboxylic acid ethyl ester

  • Product code: SSC-007077
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 105340-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

105340-73-6 / ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate | MFCD03765033 | ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

Standard CAS: 105340-73-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105340-73-6
Multi CAS
Yes
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CCOC(=O)C1=C2CCCCC2=CNC1=O
InChI
InChI=1S/C12H15NO3/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-13-11(10)14/h7H,2-6H2,1H3,(H,13,14)
InChIKey
PEDZYRCOCXYBFM-UHFFFAOYSA-N
Synonyms
Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate MFCD03765033 ethyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate NSC611208 PEDZYRCOCXYBFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.66
TPSA
59.16

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.1
Consensus LogP
1.26
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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