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CAS 1194-99-6 AKOS B006530 molecular structure lightbox
CAS RN: 1194-99-6

AKOS B006530

  • Product code: SSC-019950
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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 1194-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1194-99-6 / (NE)-N-(1-pyridin-4-ylethylidene)hydroxylamine

N-[1-(pyridin-4-yl)ethylidene]hydroxylamine | 1-(Pyridin-4-yl)ethanone oxime | 1-(4-pyridinyl)ethanone oxime

Standard CAS: 1194-99-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1194-99-6
Multi CAS
Yes
Molecular Formula
C7H8N2O
Molecular Weight
136.150000
Exact Mass
136.063663
SMILES
C/C(=N\O)/C1=CC=NC=C1
InChI
InChI=1S/C7H8N2O/c1-6(9-10)7-2-4-8-5-3-7/h2-5,10H,1H3/b9-6+
InChIKey
OZJWWTXSMXGPMI-RMKNXTFCSA-N
Synonyms
N-[1-(pyridin-4-yl)ethylidene]hydroxylamine 1-(Pyridin-4-yl)ethanone oxime 1-(4-pyridinyl)ethanone oxime 1-Pyridin-4-yl-ethanone oxime 1-(4-Pyridinyl)-1-ethanone oxime

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.23
TPSA
45.48

LogP / Solubility

WLOGP
1.28
MLOGP
1.12
XLogP3
0.8
Consensus LogP
1.07
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger Warning
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 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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