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CAS 1347740-86-6 synthesis-021-xHCl molecular structure lightbox
CAS RN: 1347740-86-6

synthesis-021-xHCl

  • Product code: SSC-042663
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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 1347740-86-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1347740-86-6 / benzyl 2,5-diamino-5-oxopentanoate;hydrochloride

Standard CAS: 1347740-86-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1347740-86-6
Multi CAS
No
Molecular Formula
C12H17ClN2O3
Molecular Weight
272.730000
Exact Mass
272.092770
SMILES
C1=CC=C(C=C1)COC(=O)C(CCC(=O)N)N.Cl
InChI
InChI=1S/C12H16N2O3.ClH/c13-10(6-7-11(14)15)12(16)17-8-9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,15);1H
InChIKey
VWUBGABLTZAUKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.89
TPSA
95.41

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

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

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