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CAS 62107-38-4 N-(Benzyloxycarbonyl)-L–chloroalanine Methyl Ester molecular structure lightbox
CAS RN: 62107-38-4

N-(Benzyloxycarbonyl)-L–chloroalanine Methyl Ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS62107-38-4
  • Purity/Analytical Methods: >99.0%
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62107-38-4 / methyl (2S)-3-chloro-2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 62107-38-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62107-38-4
Multi CAS
Yes
Molecular Formula
C12H14CLNO4
Molecular Weight
271.690000
Exact Mass
271.061136
InChI
InChI=1S/C12H14ClNO4/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)/t10-/m0/s1
InChIKey
UQUQXYVMAKOZMV-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.29
TPSA
64.63

LogP / Solubility

WLOGP
1.69
MLOGP
1.5
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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