2-methyl-2,3-dihydro-1H-isoindol-5-amine dihydrochloride

• ChemBase ID: 237764
• Molecular Formular: C9H14Cl2N2
• Molecular Mass: 221.12686
• Monoisotopic Mass: 220.05340382
• SMILES: N1(Cc2c(C1)ccc(c2)N)C.Cl.Cl
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)N.Cl.Cl
• InChI: InChI=1S/C9H12N2.2ClH/c1-11-5-7-2-3-9(10)4-8(7)6-11;;/h2-4H,5-6,10H2,1H3;2*1H
• InChIKey: JLJVEVXJFOMIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1H-isoindol-5-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-1,3-dihydroisoindol-5-amine dihydrochloride
• Synonyms: 2-methyl-2,3-dihydro-1H-isoindol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD22375258
• PubChem SID: 164293674
• PubChem CID: 68697123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7337791
• LogD (pH = 7.4): 0.040097896
• Log P: 0.8369439
• Molar Refractivity: 47.8557 cm^3
• Polarizability: 17.803875 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%