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CAS 203515-86-0 5-Amino-N,N’-bis(2,3-dihydroxypropyl)isophthalamide Hydrochloride molecular structure lightbox
CAS RN: 203515-86-0

5-Amino-N,N’-bis(2,3-dihydroxypropyl)isophthalamide Hydrochloride

  • Product code: SSC-095805
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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: 5g
  • 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 203515-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

203515-86-0 / 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;hydrochloride

Standard CAS: 203515-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203515-86-0
Multi CAS
No
Molecular Formula
C14H22ClN3O6
Molecular Weight
363.790000
Exact Mass
363.119713
SMILES
C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O.Cl
InChI
InChI=1S/C14H21N3O6.ClH/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19;/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23);1H
InChIKey
GNBBCFFLJFKAHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
7
Molar refractivity
88.95
TPSA
165.14

LogP / Solubility

WLOGP
-2.14
MLOGP
-1.87
XLogP3
-2.14
Consensus LogP
-2.05
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-6.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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