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CAS 1196-28-7 2-aminopropiophenone molecular structure lightbox
CAS RN: 1196-28-7

2-aminopropiophenone

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Batchno.20260531 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1196-28-7
  • Purity/Analytical Methods: >99.0%
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1196-28-7 / 1-(2-aminophenyl)propan-1-one

(-)-alpha-Amino-propiophenone | RefChem:390704 | 2-Aminopropiophenone

Standard CAS: 1196-28-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196-28-7
Multi CAS
Yes
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CCC(=O)C1=CC=CC=C1N
InChI
InChI=1S/C9H11NO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
InChIKey
ISWMPZKCFGUBPJ-UHFFFAOYSA-N
Synonyms
(-)-alpha-Amino-propiophenone RefChem:390704 2-Aminopropiophenone 2-amino-1-phenylpropan-1-one (+/-)-Cathinone

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.48
TPSA
43.09

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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