bis(2-chloroethyl)(cyclopropylmethyl)amine hydrochloride

• ChemBase ID: 64002
• Molecular Formular: C8H16Cl3N
• Molecular Mass: 232.57834
• Monoisotopic Mass: 231.03483256
• SMILES: ClCCN(CCCl)CC1CC1.Cl
• Canonical SMILES: ClCCN(CC1CC1)CCCl.Cl
• InChI: InChI=1S/C8H15Cl2N.ClH/c9-3-5-11(6-4-10)7-8-1-2-8;/h8H,1-7H2;1H
• InChIKey: HKZRQMCXQOSNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)(cyclopropylmethyl)amine hydrochloride
• IUPAC Traditional name: bis(2-chloroethyl)(cyclopropylmethyl)amine hydrochloride
• Synonyms: 2-Chloro-N-(2-chloroethyl)-N-(cyclopropylmethyl)-ethanamine hydrochloride

Database IDs

• CAS Number: 90202-51-0
• MDL Number: MFCD18909746
• PubChem SID: 162029741
• PubChem CID: 24187691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.98499453
• LogD (pH = 7.4): 2.2032378
• Log P: 2.2997265
• Molar Refractivity: 50.6167 cm^3
• Polarizability: 19.921305 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%