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CAS 49575-10-2 1-(2-AMINOETHYL)-2-METHYL-5-NITROIMIDAZOLE DIHYDROCHLORIDE MONOHYDRATE molecular structure lightbox
CAS RN: 49575-10-2

1-(2-AMINOETHYL)-2-METHYL-5-NITROIMIDAZOLE DIHYDROCHLORIDE MONOHYDRATE

  • Product code: SSC-155788
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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 49575-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

49575-10-2 / 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine;hydrate;dihydrochloride

Standard CAS: 49575-10-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49575-10-2
Multi CAS
Yes
Molecular Formula
C6H14CL2N4O3
Molecular Weight
261.100000
Exact Mass
260.044296
InChI
InChI=1S/C6H10N4O2.2ClH.H2O/c1-5-8-4-6(10(11)12)9(5)3-2-7;;;/h4H,2-3,7H2,1H3;2*1H;1H2
InChIKey
QWNVLXXRZSQSHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.78
TPSA
118.48

LogP / Solubility

WLOGP
0.08
MLOGP
0.08
XLogP3
0.08
Consensus LogP
0.08
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-4.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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