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CAS 1190-69-8 Ethyl 6-amino-6-oxohexanoate molecular structure lightbox
CAS RN: 1190-69-8

Ethyl 6-amino-6-oxohexanoate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260508 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE905103
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1190-69-8 / ethyl 6-amino-6-oxohexanoate

Ethyl 6-amino-6-oxohexanoate | Hexanoic acid, 6-amino-6-oxo-, ethyl ester | ETHYL 5-CARBAMOYLPENTANOATE

Standard CAS: 1190-69-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1190-69-8
Multi CAS
Yes
Molecular Formula
C8H15NO3
Molecular Weight
173.210000
Exact Mass
173.105193
SMILES
CCOC(=O)CCCCC(=O)N
InChI
InChI=1S/C8H15NO3/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H2,9,10)
InChIKey
VUDYJOYXJZTFPG-UHFFFAOYSA-N
Synonyms
Ethyl 6-amino-6-oxohexanoate Hexanoic acid, 6-amino-6-oxo-, ethyl ester ETHYL 5-CARBAMOYLPENTANOATE MFCD00625629 5-Carbamoyl-pentanoic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.3
TPSA
69.39

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
Consensus LogP
0.37
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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