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CAS 120757-13-3 4-(4-aMinophenyl)-3-Methyl-4-oxobutanoic acid hydrochloride molecular structure lightbox
CAS RN: 120757-13-3

4-(4-aMinophenyl)-3-Methyl-4-oxobutanoic acid hydrochloride

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 1g In stock Inquiry
Batchno.20260410 25g In stock Inquiry
Batchno.20250714 5g In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120757-13-3
  • Purity/Analytical Methods: >99.0%
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120757-13-3 / 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid;hydrochloride

4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride | MFCD23135502 | 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid;hydrochloride

Standard CAS: 120757-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120757-13-3
Multi CAS
No
Molecular Formula
C11H14ClNO3
Molecular Weight
243.680000
Exact Mass
243.066221
SMILES
CC(CC(=O)O)C(=O)C1=CC=C(C=C1)N.Cl
InChI
InChI=1S/C11H13NO3.ClH/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8;/h2-5,7H,6,12H2,1H3,(H,13,14);1H
InChIKey
TWOMUAFJJQQOJK-UHFFFAOYSA-N
Synonyms
4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride MFCD23135502 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid;hydrochloride 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid HCl SCHEMBL20138841

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.85
TPSA
80.39

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.98
Consensus LogP
1.9
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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