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: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
114-80-7 / [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
neostigmine bromide | Vagostigmin | Kirkstigmine bromide
Basic Information
CAS
114-80-7
Multi CAS
Yes
Molecular Formula
C12H19BrN2O2
Molecular Weight
303.200000
Exact Mass
302.062990
SMILES
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]
InChI
InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKey
LULNWZDBKTWDGK-UHFFFAOYSA-M
Synonyms
neostigmine bromide
Vagostigmin
Kirkstigmine bromide
Eustigmin bromide
Neoserine bromide
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.72
TPSA
29.54
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.91
XLogP3
-1.05
Consensus LogP
-1
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
Very 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)
-5.32
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
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (95.1%): Fatal if swallowed [Danger Acute toxicity, oral]
H310 (95.1%): Fatal in contact with skin [Danger Acute toxicity, dermal]
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (95.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501
