(1E)-N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridec-1-en-2-amine hydrochloride

• ChemBase ID: 134009
• Molecular Formular: C23H37ClN2
• Molecular Mass: 377.00628
• Monoisotopic Mass: 376.26452687
• SMILES: c1ccc(cc1)[C@@H]1CCC[C@@H]1N/C/1=N/CCCCCCCCCCC1.Cl
• Canonical SMILES: C1CCCCC/N=C(\CCCCC1)/N[C@H]1CCC[C@H]1c1ccccc1.Cl
• InChI: InChI=1S/C23H36N2.ClH/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20;/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25);1H/t21-,22-;/m0./s1
• InChIKey: CKOPQUCSDBVAQG-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridec-1-en-2-amine hydrochloride
• IUPAC Traditional name: (1E)-N-[(1S,2S)-2-phenylcyclopentyl]-1-azacyclotridec-1-en-2-amine hydrochloride
• Synonyms: cis-N-(2-Phenylcyclopentyl)-azacyclotridec-1-en-2-amine hydrochloride; MDL-12,330A hydrochloride

Database IDs

• CAS Number: 40297-09-4
• MDL Number: MFCD00210204
• PubChem SID: 24896696; 162228286
• PubChem CID: 6917816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.762645
• LogD (pH = 7.4): 3.7816348
• Log P: 6.1778564
• Molar Refractivity: 106.9995 cm^3
• Polarizability: 42.022705 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white to off-white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M182

Biochem/physiol Actions
Adenylyl cyclase inhibitor.