Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
940875-99-0 / ethyl 3-hydrazinylbenzoate;hydrochloride
Basic Information
CAS
940875-99-0
Multi CAS
Yes
Molecular Formula
C9H13CLN2O2
Molecular Weight
216.660000
Exact Mass
216.066555
InChI
InChI=1S/C9H12N2O2.ClH/c1-2-13-9(12)7-4-3-5-8(6-7)11-10;/h3-6,11H,2,10H2,1H3;1H
InChIKey
YMKGDNLSBACMSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.46
TPSA
64.35
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1.57
Consensus LogP
1.51
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.93
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
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