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CAS 86499-52-7 (S)-3-AMino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid Ethyl Ester molecular structure lightbox
CAS RN: 86499-52-7

(S)-3-AMino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid Ethyl Ester

  • Product code: SSC-195620
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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: 0.25g
  • 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 86499-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

86499-52-7 / ethyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

Standard CAS: 86499-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86499-52-7
Multi CAS
Yes
Molecular Formula
C14H18N2O3
Molecular Weight
262.300000
Exact Mass
262.131742
InChI
InChI=1S/C14H18N2O3/c1-2-19-13(17)9-16-12-6-4-3-5-10(12)7-8-11(15)14(16)18/h3-6,11H,2,7-9,15H2,1H3/t11-/m0/s1
InChIKey
CRPCSEZDTZRRFH-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.72
TPSA
72.63

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
1.1
Consensus LogP
0.91
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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