3-(4,5-dihydro-1H-imidazol-2-yl)aniline hydrate dihydrochloride

• ChemBase ID: 89011
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: N1=C(c2cccc(c2)N)NCC1.Cl.Cl.O
• Canonical SMILES: Nc1cccc(c1)C1=NCCN1.O.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH.H2O/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;;;/h1-3,6H,4-5,10H2,(H,11,12);2*1H;1H2
• InChIKey: XTWOEKGRTIPMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dihydro-1H-imidazol-2-yl)aniline hydrate dihydrochloride
• IUPAC Traditional name: 3-(4,5-dihydro-1H-imidazol-2-yl)aniline hydrate dihydrochloride
• Synonyms: 2-(3-Aminophenyl)-4,5-dihydro-1H-imidazole hydrate dihydrochloride; 3-(4,5-Dihydro-1H-imidazol-2-yl)aniline hydrate dihydrochloride

Database IDs

• CAS Number: 833486-96-7
• MDL Number: MFCD07776871
• PubChem SID: 162075897
• PubChem CID: 44119425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0156431
• LogD (pH = 7.4): -1.7049938
• Log P: 0.39454886
• Molar Refractivity: 49.7183 cm^3
• Polarizability: 18.113897 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon