2-amino-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride

• ChemBase ID: 242376
• Molecular Formular: C14H21ClN2OS
• Molecular Mass: 300.84734
• Monoisotopic Mass: 300.10631198
• SMILES: C(=O)(NC1c2c(SCC1)cccc2)C(N)CCC.Cl
• Canonical SMILES: CCCC(C(=O)NC1CCSc2c1cccc2)N.Cl
• InChI: InChI=1S/C14H20N2OS.ClH/c1-2-5-11(15)14(17)16-12-8-9-18-13-7-4-3-6-10(12)13;/h3-4,6-7,11-12H,2,5,8-9,15H2,1H3,(H,16,17);1H
• InChIKey: IGEPDLCYMCPHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride
• Synonyms: 2-amino-N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)pentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566040
• PubChem SID: 164298286
• PubChem CID: 71757003

CALCULATED PROPERTIES

• Acid pKa: 14.061627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68111706
• LogD (pH = 7.4): 0.92902505
• Log P: 2.0022273
• Molar Refractivity: 76.3285 cm^3
• Polarizability: 30.11004 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%