(1s,3s)-3-(aminomethyl)cyclobutan-1-ol

• ChemBase ID: 63532
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1[C@@H](O)C[C@H]1CN
• Canonical SMILES: NC[C@@H]1C[C@@H](C1)O
• InChI: InChI=1S/C5H11NO/c6-3-4-1-5(7)2-4/h4-5,7H,1-3,6H2/t4-,5+
• InChIKey: KOAINJWHBAJGSO-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-(aminomethyl)cyclobutan-1-ol
• IUPAC Traditional name: (1s,3s)-3-(aminomethyl)cyclobutan-1-ol
• Synonyms: cis 3-(Aminomethyl)cyclobutanol

Database IDs

• CAS Number: 917827-91-9
• MDL Number: MFCD16661176
• PubChem SID: 162029271
• PubChem CID: 22408680

CALCULATED PROPERTIES

• Acid pKa: 15.5192995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.802483
• LogD (pH = 7.4): -3.1879213
• Log P: -0.7870315
• Molar Refractivity: 28.1313 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%