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CAS 2216747-15-6 4-((1S)-1-AMINOETHYL)-2-METHOXYBENZOIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 2216747-15-6

4-((1S)-1-AMINOETHYL)-2-METHOXYBENZOIC ACID HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2216747-15-6
  • Purity/Analytical Methods: >99.0%
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2216747-15-6 / 4-[(1S)-1-aminoethyl]-2-methoxybenzoic acid;hydrochloride

Standard CAS: 2216747-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2216747-15-6
Multi CAS
No
Molecular Formula
C10H14ClNO3
Molecular Weight
231.670000
Exact Mass
231.066221
SMILES
C[C@@H](C1=CC(=C(C=C1)C(=O)O)OC)N.Cl
InChI
InChI=1S/C10H13NO3.ClH/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2;/h3-6H,11H2,1-2H3,(H,12,13);1H/t6-;/m0./s1
InChIKey
UGKRDVLGBIQASK-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.8
TPSA
72.55

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.83
Consensus LogP
1.76
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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