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CAS 35369-53-0 HBED HCL H2O molecular structure lightbox
CAS RN: 35369-53-0

HBED HCL H2O

  • Product code: SSC-142359
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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 35369-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shanghai Inquiry

35369-53-0 / 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;hydrate;hydrochloride

Standard CAS: 35369-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35369-53-0
Multi CAS
Yes
Molecular Formula
C20H27CLN2O7
Molecular Weight
442.900000
Exact Mass
442.150679
InChI
InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
InChIKey
GRUVVLWKPGIYEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
112.9
TPSA
153.04

LogP / Solubility

WLOGP
1.17
MLOGP
1.06
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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