4-(pyrrolidin-1-yl)aniline dihydrochloride

• ChemBase ID: 66558
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: Nc1ccc(cc1)N1CCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H14N2.2ClH/c11-9-3-5-10(6-4-9)12-7-1-2-8-12;;/h3-6H,1-2,7-8,11H2;2*1H
• InChIKey: ISFTZBVGLLUPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)aniline dihydrochloride
• Synonyms: 4-(Pyrrolidin-1-yl)aniline dihydrochloride

Database IDs

• CAS Number: 163260-77-3
• MDL Number: MFCD08061347
• PubChem SID: 162032295
• PubChem CID: 21087637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26708993
• LogD (pH = 7.4): 1.5420088
• Log P: 1.6581612
• Molar Refractivity: 52.728 cm^3
• Polarizability: 19.257498 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%