CAS RN: 42823-73-4
4-aMidinobenzoic acid Methyl ester hydrochloride
- Product code: SSC-151096
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
42823-73-4 / methyl 4-carbamimidoylbenzoate;hydrochloride
Basic Information
CAS
42823-73-4
Multi CAS
No
Molecular Formula
C9H11CLN2O2
Molecular Weight
214.650000
Exact Mass
214.050905
InChI
InChI=1S/C9H10N2O2.ClH/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h2-5H,1H3,(H3,10,11);1H
InChIKey
SANDFJWTZYOLPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.05
TPSA
76.17
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.18
Consensus LogP
1.13
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.19
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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