2-aminocyclooct-3-ene-1-carboxylic acid hydrochloride

• ChemBase ID: 157013
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1CCC(C(C=CC1)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCCCC=CC1N.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c10-8-6-4-2-1-3-5-7(8)9(11)12;/h4,6-8H,1-3,5,10H2,(H,11,12);1H
• InChIKey: SMLZFCRGGSMFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclooct-3-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-aminocyclooct-3-ene-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Amino-3-cyclooctene-1-carboxylic acid hydrochloride; 顺式-2-氨基-3-环辛烯-1-羧酸 盐酸盐

Database IDs

• MDL Number: MFCD10565628
• PubChem SID: 162251150
• PubChem CID: 71312390

CALCULATED PROPERTIES

• Acid pKa: 4.2083373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0446473
• LogD (pH = 7.4): -1.0279765
• Log P: -1.0277222
• Molar Refractivity: 47.1835 cm^3
• Polarizability: 18.377064 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT)
• Grade: purum
• Empirical Formula (Hill Notation): C9H15NO2 · HCl