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CAS 174457-99-9 H-D-Asp(OBzl)-OBzl.HCl molecular structure lightbox
CAS RN: 174457-99-9

H-D-Asp(OBzl)-OBzl.HCl

  • Product code: SSC-076522
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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: 25g
  • Available purity: ＞97%
  • 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 174457-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

174457-99-9 / dibenzyl (2R)-2-aminobutanedioate;hydrochloride

Standard CAS: 174457-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174457-99-9
Multi CAS
No
Molecular Formula
C18H20ClNO4
Molecular Weight
349.800000
Exact Mass
349.108086
SMILES
C1=CC=C(C=C1)COC(=O)C[C@H](C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C18H19NO4.ClH/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;/h1-10,16H,11-13,19H2;1H/t16-;/m1./s1
InChIKey
ILBZEWOOBCRRAP-PKLMIRHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.32
TPSA
78.62

LogP / Solubility

WLOGP
2.61
MLOGP
2.32
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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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