[(1R,4S)-4-aminocyclopent-2-en-1-yl]methanol hydrochloride

• ChemBase ID: 284108
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C1=C[C@@H](C[C@@H]1N)CO.Cl
• Canonical SMILES: N[C@H]1C[C@H](C=C1)CO.Cl
• InChI: InChI=1S/C6H11NO.ClH/c7-6-2-1-5(3-6)4-8;/h1-2,5-6,8H,3-4,7H2;1H/t5-,6+;/m0./s1
• InChIKey: DFJSXBUVSKWALM-RIHPBJNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-4-aminocyclopent-2-en-1-yl]methanol hydrochloride
• IUPAC Traditional name: [(1R,4S)-4-aminocyclopent-2-en-1-yl]methanol hydrochloride
• Synonyms: [(1R,4S)-4-aminocyclopent-2-en-1-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD13195527
• PubChem SID: 180669639
• PubChem CID: 12899914

CALCULATED PROPERTIES

• Acid pKa: 15.430592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5432615
• LogD (pH = 7.4): -2.6635163
• Log P: -0.548477
• Molar Refractivity: 33.6949 cm^3
• Polarizability: 12.955951 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.944

Product Information

• Purity: 95%