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CAS 1200-55-1 2-[(hydroxyimino)methyl]-1-methylpyridinium methyl sulphate molecular structure lightbox
CAS RN: 1200-55-1

2-[(hydroxyimino)methyl]-1-methylpyridinium methyl sulphate

  • Product code: SSC-020816
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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 1200-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1200-55-1 / (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate

SCHEMBL3725954 | AKOS024332307 | N-[(1-Methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate

Standard CAS: 1200-55-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1200-55-1
Multi CAS
Yes
Molecular Formula
C8H12N2O5S
Molecular Weight
248.260000
Exact Mass
248.046693
SMILES
C[N+]1=CC=CC=C1/C=N/O.COS(=O)(=O)[O-]
InChI
InChI=1S/C7H8N2O.CH4O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)
InChIKey
OVPHBYQAKDEEBD-UHFFFAOYSA-N
Synonyms
SCHEMBL3725954 AKOS024332307 N-[(1-Methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate 1- Methylpyridinium-2-aldoxim-methylsulfat NS00081125

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
53.7
TPSA
102.9

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-4.65

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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