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CAS 218608-96-9 BOC-(R)-3-AMINO-4-(4-CHLORO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 218608-96-9

BOC-(R)-3-AMINO-4-(4-CHLORO-PHENYL)-BUTYRIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260419 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-105336
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 218608-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

218608-96-9 / (3R)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 218608-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218608-96-9
Multi CAS
No
Molecular Formula
C15H20ClNO4
Molecular Weight
313.770000
Exact Mass
313.108086
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)Cl)CC(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey
XHNLLTGZBXJRGH-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.57
TPSA
75.63

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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