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CAS 4441-50-3 N-CYCLOHEXYL-BETA-ALANINE molecular structure lightbox
CAS RN: 4441-50-3

N-CYCLOHEXYL-BETA-ALANINE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250216 1g In stock Inquiry
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  • Product code: starshine_CAS4441-50-3
  • Purity/Analytical Methods: >99.0%
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4441-50-3 / 3-(cyclohexylamino)propanoic acid

Standard CAS: 4441-50-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4441-50-3
Multi CAS
Yes
Molecular Formula
C9H17NO2
Molecular Weight
171.240000
Exact Mass
171.125929
InChI
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
InChIKey
ORQXBVXKBGUSBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.13
TPSA
49.33

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
-0.6
Consensus LogP
0.66
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.4
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

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