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CAS 123053-42-9 (S)HEXAHYDRO-1H-AZEPINE-2-CARBOXYLIC ACID HCL molecular structure lightbox
CAS RN: 123053-42-9

(S)HEXAHYDRO-1H-AZEPINE-2-CARBOXYLIC ACID HCL

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Batch No.PackageAvailabilityInquiry
Batchno.20251125 100mg Out of stock Inquiry
  • Product code: starshine_CAS123053-42-9
  • Purity/Analytical Methods: >99.0%
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123053-42-9 / (2S)-azepane-2-carboxylic acid;hydrochloride

Standard CAS: 123053-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123053-42-9
Multi CAS
No
Molecular Formula
C7H14ClNO2
Molecular Weight
179.640000
Exact Mass
179.071306
SMILES
C1CC[C@H](NCC1)C(=O)O.Cl
InChI
InChI=1S/C7H13NO2.ClH/c9-7(10)6-4-2-1-3-5-8-6;/h6,8H,1-5H2,(H,9,10);1H/t6-;/m0./s1
InChIKey
ZLLUTYACBSEHCT-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.14
TPSA
49.33

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-3.09

Drug-likeness / Medicinal Chemistry

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

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