1-amino-2-cyclopropylpropan-2-ol

• ChemBase ID: 118442
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CC1)C(O)(CN)C
• Canonical SMILES: NCC(C1CC1)(O)C
• InChI: InChI=1S/C6H13NO/c1-6(8,4-7)5-2-3-5/h5,8H,2-4,7H2,1H3
• InChIKey: PSDJRLLXPKWQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-cyclopropylpropan-2-ol
• IUPAC Traditional name: 1-amino-2-cyclopropylpropan-2-ol
• Synonyms: 1-amino-2-cyclopropylpropan-2-ol

Database IDs

• CAS Number: 868851-43-8
• MDL Number: MFCD12169410
• PubChem SID: 162099081
• PubChem CID: 21109692

CALCULATED PROPERTIES

• Acid pKa: 14.437325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1951356
• LogD (pH = 7.4): -2.3727648
• Log P: -0.19463986
• Molar Refractivity: 32.4615 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.027
• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%