5-chloro-2-(pyrrolidin-1-yl)aniline hydrochloride

• ChemBase ID: 30385
• Molecular Formular: C10H14Cl2N2
• Molecular Mass: 233.13756
• Monoisotopic Mass: 232.05340382
• SMILES: c1(N2CCCC2)c(cc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(c(c1)N)N1CCCC1.Cl
• InChI: InChI=1S/C10H13ClN2.ClH/c11-8-3-4-10(9(12)7-8)13-5-1-2-6-13;/h3-4,7H,1-2,5-6,12H2;1H
• InChIKey: NBRLXSWJHZSKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyrrolidin-1-yl)aniline hydrochloride
• IUPAC Traditional name: 5-chloro-2-(pyrrolidin-1-yl)aniline hydrochloride
• Synonyms: 5-Chloro-2-pyrrolidin-1-yl-phenylamine hydrochloride; 5-chloro-2-(pyrrolidin-1-yl)aniline hydrochloride; 5-chloro-2-pyrrolidin-1-ylaniline hydrochloride

Database IDs

• CAS Number: 59504-29-9
• MDL Number: MFCD07198737
• PubChem SID: 160993692
• PubChem CID: 16196166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2468033
• LogD (pH = 7.4): 2.2620084
• Log P: 2.2622058
• Molar Refractivity: 57.5328 cm^3
• Polarizability: 21.09665 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl