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CAS 507444-65-7 methyl 3-(benzylamino)butanoate molecular structure lightbox
CAS RN: 507444-65-7

methyl 3-(benzylamino)butanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926997
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507444-65-7 / methyl 3-(benzylamino)butanoate

Standard CAS: 507444-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
507444-65-7
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKey
BNNDKMWWUARZGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.38
TPSA
38.33

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.76

Drug-likeness / Medicinal Chemistry

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

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