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CAS 1137666-85-3 2-AMino-2-[6-(4-chlorophenyl)-3-pyridyl]acetic Acid Hydrochloride molecular structure lightbox
CAS RN: 1137666-85-3

2-AMino-2-[6-(4-chlorophenyl)-3-pyridyl]acetic Acid Hydrochloride

  • Product code: SSC-013757
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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: ≥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 1137666-85-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1137666-85-3 / 2-amino-2-[6-(4-chlorophenyl)-3-pyridinyl]acetic acid;hydrochloride

2-AMINO-2-(6-(4-CHLOROPHENYL)PYRIDIN-3-YL)ACETIC ACID HYDROCHLORIDE | 2-AMINO-2-[6-(4-CHLOROPHENYL)-3-PYRIDYL]ACETIC ACID HYDROCHLORIDE | MFCD07371467

Standard CAS: 1137666-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1137666-85-3
Multi CAS
No
Molecular Formula
C13H12Cl2N2O2
Molecular Weight
299.150000
Exact Mass
298.027583
SMILES
C1=CC(=CC=C1C2=NC=C(C=C2)C(C(=O)O)N)Cl.Cl
InChI
InChI=1S/C13H11ClN2O2.ClH/c14-10-4-1-8(2-5-10)11-6-3-9(7-16-11)12(15)13(17)18;/h1-7,12H,15H2,(H,17,18);1H
InChIKey
WGOLXZAVFNJFIL-UHFFFAOYSA-N
Synonyms
2-AMINO-2-(6-(4-CHLOROPHENYL)PYRIDIN-3-YL)ACETIC ACID HYDROCHLORIDE 2-AMINO-2-[6-(4-CHLOROPHENYL)-3-PYRIDYL]ACETIC ACID HYDROCHLORIDE MFCD07371467 2-amino-2-[6-(4-chlorophenyl)pyridin-3-yl]acetic acid;hydrochloride 2-amino-2-[6-(4-chlorophenyl)pyridin-3-yl]acetic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.5
TPSA
76.21

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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