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CAS 1003589-96-5 Tert-Butyl 2-Hydroxy-8,9-Dihydro-5H-Pyrido[2,3-D]Azepine-7(6H)-Carboxylate molecular structure lightbox
CAS RN: 1003589-96-5

Tert-Butyl 2-Hydroxy-8,9-Dihydro-5H-Pyrido[2,3-D]Azepine-7(6H)-Carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-000864
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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: 1g
  • 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 1003589-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1003589-96-5 / tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

tert-Butyl 2-hydroxy-8,9-dihydro-5H-pyrido[2,3-d]azepine-7(6H)-carboxylate | MFCD20231157 | tert-Butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

Standard CAS: 1003589-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003589-96-5
Multi CAS
No
Molecular Formula
C14H20N2O3
Molecular Weight
264.320000
Exact Mass
264.147393
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)NC(=O)C=C2
InChI
InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h4-5H,6-9H2,1-3H3,(H,15,17)
InChIKey
CFTTZKUQCVRCOW-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-hydroxy-8,9-dihydro-5H-pyrido[2,3-d]azepine-7(6H)-carboxylate MFCD20231157 tert-Butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate tert-butyl 2-hydroxy-5H,6H,7H,8H,9H-pyrido[2,3-d]azepine-7-carboxylate SCHEMBL8055171

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.28
TPSA
62.4

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
0.9
Consensus LogP
1.37
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

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

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