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CAS 64562-95-4 Alanine,N-[(phenylmethoxy)carbonyl]-, methyl ester molecular structure lightbox
CAS RN: 64562-95-4

Alanine,N-[(phenylmethoxy)carbonyl]-, methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260530 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS64562-95-4
  • Purity/Analytical Methods: >99.0%
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64562-95-4 / methyl 2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 64562-95-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64562-95-4
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKey
OMDVFTVXPVXANK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.24
TPSA
64.63

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.8
Consensus LogP
1.52
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.12

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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