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CAS 1810070-01-9 4-Amino-4-(p-tolyl)butanoic acid hydrochloride molecular structure lightbox
CAS RN: 1810070-01-9

4-Amino-4-(p-tolyl)butanoic acid hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250527 250mg In stock Shanghai Inquiry
  • Product code: LINA901101
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1810070-01-9 / 4-amino-4-(4-methylphenyl)butanoic acid;hydrochloride

Standard CAS: 1810070-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1810070-01-9
Multi CAS
No
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
CC1=CC=C(C=C1)C(CCC(=O)O)N.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H
InChIKey
UEXGINOZWJGYAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.23
TPSA
63.32

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.5

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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