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CAS 117821-34-8 4-[(2-HYDROXYETHYL)AMINO]BENZOIC ACID molecular structure lightbox
CAS RN: 117821-34-8

4-[(2-HYDROXYETHYL)AMINO]BENZOIC ACID

  • Product code: SSC-017647
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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 117821-34-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

117821-34-8 / 4-(2-hydroxyethylamino)benzoic acid

4-[(2-hydroxyethyl)amino]benzoic acid | 4-(2-hydroxyethylamino)benzoic acid | NSC164960

Standard CAS: 117821-34-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117821-34-8
Multi CAS
Yes
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
C1=CC(=CC=C1C(=O)O)NCCO
InChI
InChI=1S/C9H11NO3/c11-6-5-10-8-3-1-7(2-4-8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)
InChIKey
ANBRVKSPNGDISV-UHFFFAOYSA-N
Synonyms
4-[(2-hydroxyethyl)amino]benzoic acid 4-(2-hydroxyethylamino)benzoic acid NSC164960 SCHEMBL1663499 DTXSID40304251

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.98
TPSA
69.56

LogP / Solubility

WLOGP
0.79
MLOGP
0.69
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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