3-amino-1-(2-aminophenyl)propan-1-one hydrobromide

• ChemBase ID: 108102
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: Br.NCCC(=O)c1ccccc1N
• Canonical SMILES: NCCC(=O)c1ccccc1N.Br
• InChI: InChI=1S/C9H12N2O.BrH/c10-6-5-9(12)7-3-1-2-4-8(7)11;/h1-4H,5-6,10-11H2;1H
• InChIKey: YUPVVZSYBUIDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-aminophenyl)propan-1-one hydrobromide
• IUPAC Traditional name: 3-amino-1-(2-aminophenyl)propan-1-one hydrobromide
• Synonyms: KYNURAMINE DI HBR; 3-(2-Aminophenyl)-3-oxopropanamine; Kynuramine dihydrobromide

Database IDs

• CAS Number: 304-47-2
• MDL Number: MFCD00050683
• PubChem SID: 162093568; 24896227
• PubChem CID: 16219543

CALCULATED PROPERTIES

• Acid pKa: 15.9435835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3248606
• LogD (pH = 7.4): -1.3956904
• Log P: 0.6648503
• Molar Refractivity: 49.2203 cm^3
• Polarizability: 18.572065 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H12N2O · 2HBr

DETAILS

MP Biomedicals - 05206088

MP Biomedicals Rare Chemical collection

Sigma Aldrich - K3250

Substrates
Substrate for monoamine oxidase