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CAS 91843-34-4 3-(Aminomethyl)-benzoic acidethylesterhydrochloride molecular structure lightbox
CAS RN: 91843-34-4

3-(Aminomethyl)-benzoic acidethylesterhydrochloride

  • Product code: SSC-205298
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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: 5g
  • Available purity: ＞97%
  • 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 91843-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

91843-34-4 / ethyl 3-(aminomethyl)benzoate;hydrochloride

Standard CAS: 91843-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91843-34-4
Multi CAS
No
Molecular Formula
C10H14CLNO2
Molecular Weight
215.670000
Exact Mass
215.071306
InChI
InChI=1S/C10H13NO2.ClH/c1-2-13-10(12)9-5-3-4-8(6-9)7-11;/h3-6H,2,7,11H2,1H3;1H
InChIKey
ZCJPKKXXARXXCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.54
TPSA
52.32

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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