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CAS 115851-99-5 Ethanone, 2-aMino-1-[3-(phenylMethoxy)phenyl]-, hydrochloride molecular structure lightbox
CAS RN: 115851-99-5

Ethanone, 2-aMino-1-[3-(phenylMethoxy)phenyl]-, hydrochloride

  • Product code: SSC-015595
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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: 1g
  • 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 115851-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115851-99-5 / 2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride

2-Amino-1-(3-(benzyloxy)phenyl)ethanone hydrochloride | 2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride | 2-AMINO-1-[3-(BENZYLOXY)PHENYL]ETHANONE HYDROCHLORIDE

Standard CAS: 115851-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115851-99-5
Multi CAS
No
Molecular Formula
C15H16ClNO2
Molecular Weight
277.740000
Exact Mass
277.086956
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C(=O)CN.Cl
InChI
InChI=1S/C15H15NO2.ClH/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12;/h1-9H,10-11,16H2;1H
InChIKey
MFDXUFISBJAZCB-UHFFFAOYSA-N
Synonyms
2-Amino-1-(3-(benzyloxy)phenyl)ethanone hydrochloride 2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride 2-AMINO-1-[3-(BENZYLOXY)PHENYL]ETHANONE HYDROCHLORIDE DTXSID50856019 Ethanone, 2-amino-1-[3-(phenylmethoxy)phenyl]-, hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.85
TPSA
52.32

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.41

Drug-likeness / Medicinal Chemistry

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

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