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CAS 52615-97-1 H-Asp(OBzl)-OtBu HCl molecular structure lightbox
CAS RN: 52615-97-1

H-Asp(OBzl)-OtBu HCl

  • Product code: SSC-159737
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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: ≥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 52615-97-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

52615-97-1 / 4-O-benzyl 1-O-tert-butyl (2S)-2-aminobutanedioate;hydrochloride

Standard CAS: 52615-97-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52615-97-1
Multi CAS
Yes
Molecular Formula
C15H22CLNO4
Molecular Weight
315.790000
Exact Mass
315.123736
InChI
InChI=1S/C15H21NO4.ClH/c1-15(2,3)20-14(18)12(16)9-13(17)19-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3;1H/t12-;/m0./s1
InChIKey
YSDLFDMXCRFHTQ-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.92
TPSA
78.62

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
2.21
Consensus LogP
2.13
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-3.08

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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