[amino({[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]sulfanyl})methylidene]azanium chloride

• ChemBase ID: 242179
• Molecular Formular: C9H16ClN3O3S
• Molecular Mass: 281.75964
• Monoisotopic Mass: 281.06009007
• SMILES: N1(C(=O)CSC(=[NH2+])N)CCC(C(=O)O)CC1.[Cl-]
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSC(=[NH2+])N.[Cl-]
• InChI: InChI=1S/C9H15N3O3S.ClH/c10-9(11)16-5-7(13)12-3-1-6(2-4-12)8(14)15;/h6H,1-5H2,(H3,10,11)(H,14,15);1H
• InChIKey: SYSYEVXOPVWXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]sulfanyl})methylidene]azanium chloride
• IUPAC Traditional name: [amino({[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]sulfanyl})methylidene]azanium chloride
• Synonyms: amino{[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]thio}methaniminium chloride

Database IDs

• MDL Number: MFCD07313221
• PubChem SID: 164298089
• PubChem CID: 16248863

CALCULATED PROPERTIES

• Acid pKa: 4.00328
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3625755
• LogD (pH = 7.4): -2.3517833
• Log P: -2.351792
• Molar Refractivity: 72.009 cm^3
• Polarizability: 23.662876 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.275

Product Information

• Purity: 95%