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CAS 185963-32-0 3,5-Bis(aMinoMethyl)benzoic acid dihydrochloride molecular structure lightbox
CAS RN: 185963-32-0

3,5-Bis(aMinoMethyl)benzoic acid dihydrochloride

  • Product code: SSC-086133
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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: ＞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 185963-32-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

185963-32-0 / 3,5-bis(aminomethyl)benzoic acid;dihydrochloride

Standard CAS: 185963-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185963-32-0
Multi CAS
No
Molecular Formula
C9H14Cl2N2O2
Molecular Weight
253.120000
Exact Mass
252.043233
SMILES
C1=C(C=C(C=C1CN)C(=O)O)CN.Cl.Cl
InChI
InChI=1S/C9H12N2O2.2ClH/c10-4-6-1-7(5-11)3-8(2-6)9(12)13;;/h1-3H,4-5,10-11H2,(H,12,13);2*1H
InChIKey
BKJBHQXEYLPXTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.68
TPSA
89.34

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
1.15
Consensus LogP
1.1
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

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

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