[(2-chloro-1,3-thiazol-5-yl)methyl](cyclopropylmethyl)propylamine

• ChemBase ID: 42512
• Molecular Formular: C11H17ClN2S
• Molecular Mass: 244.78408
• Monoisotopic Mass: 244.08009723
• SMILES: c1(ncc(s1)CN(CC1CC1)CCC)Cl
• Canonical SMILES: CCCN(Cc1cnc(s1)Cl)CC1CC1
• InChI: InChI=1S/C11H17ClN2S/c1-2-5-14(7-9-3-4-9)8-10-6-13-11(12)15-10/h6,9H,2-5,7-8H2,1H3
• InChIKey: ZXEIJEITQMYTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-1,3-thiazol-5-yl)methyl](cyclopropylmethyl)propylamine
• IUPAC Traditional name: [(2-chloro-1,3-thiazol-5-yl)methyl](cyclopropylmethyl)propylamine
• Synonyms: N-[(2-Chloro-1,3-thiazol-5-yl)methyl]-N-(cyclopropylmethyl)-1-propanamine

Database IDs

• MDL Number: MFCD06659602
• PubChem SID: 162047275
• PubChem CID: 2764470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31811428
• LogD (pH = 7.4): 2.0468774
• Log P: 3.2797968
• Molar Refractivity: 65.8337 cm^3
• Polarizability: 25.628042 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126 °C @ 2 mBar; 126°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%