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CAS 104544-08-3 Cyclopropanecarboxylic acid, 1-aMino-, butyl ester molecular structure lightbox
CAS RN: 104544-08-3

Cyclopropanecarboxylic acid, 1-aMino-, butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104544-08-3
  • Purity/Analytical Methods: >99.0%
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104544-08-3 / butyl 1-aminocyclopropane-1-carboxylate

Butyl 1-aminocyclopropane-1-carboxylate | Cyclopropanecarboxylic acid, 1-amino-, butyl ester | SCHEMBL4719492

Standard CAS: 104544-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104544-08-3
Multi CAS
No
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
CCCCOC(=O)C1(CC1)N
InChI
InChI=1S/C8H15NO2/c1-2-3-6-11-7(10)8(9)4-5-8/h2-6,9H2,1H3
InChIKey
HURAUHBJVPQLQT-UHFFFAOYSA-N
Synonyms
Butyl 1-aminocyclopropane-1-carboxylate Cyclopropanecarboxylic acid, 1-amino-, butyl ester SCHEMBL4719492 MFCD21237505 butyl 1-azanylcyclopropane-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.02
TPSA
52.32

LogP / Solubility

WLOGP
0.82
MLOGP
0.72
XLogP3
0.8
Consensus LogP
0.78
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-3.1

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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