6-chloro-1-N-(2-methoxyethyl)benzene-1,2-diamine

• ChemBase ID: 281347
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: c1(c(N)cccc1Cl)NCCOC
• Canonical SMILES: COCCNc1c(N)cccc1Cl
• InChI: InChI=1S/C9H13ClN2O/c1-13-6-5-12-9-7(10)3-2-4-8(9)11/h2-4,12H,5-6,11H2,1H3
• InChIKey: IAFMYRJTISAVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N-(2-methoxyethyl)benzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N-(2-methoxyethyl)benzene-1,2-diamine
• Synonyms: 6-chloro-1-N-(2-methoxyethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186910
• PubChem SID: 180666878
• PubChem CID: 28902225

CALCULATED PROPERTIES

• Acid pKa: 17.927938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1682214
• LogD (pH = 7.4): 1.1740918
• Log P: 1.1741672
• Molar Refractivity: 56.8005 cm^3
• Polarizability: 20.706964 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%