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CAS 62642-59-5 4-DIETHYLAMINOMETHYL-BENZOIC ACID molecular structure lightbox
CAS RN: 62642-59-5

4-DIETHYLAMINOMETHYL-BENZOIC ACID

  • Product code: SSC-171915
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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: ≥95%
  • 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 62642-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

62642-59-5 / 4-(diethylaminomethyl)benzoic acid

Standard CAS: 62642-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62642-59-5
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKey
LXMSVTJNSQLXGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.03
TPSA
40.54

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
0.1
Consensus LogP
1.43
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.4

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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