methyl 6-amino-4-(propan-2-yl)hexanoate

• ChemBase ID: 276910
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: C(=O)(CCC(C(C)C)CCN)OC
• Canonical SMILES: NCCC(C(C)C)CCC(=O)OC
• InChI: InChI=1S/C10H21NO2/c1-8(2)9(6-7-11)4-5-10(12)13-3/h8-9H,4-7,11H2,1-3H3
• InChIKey: JZGXCLRSXMUCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-4-(propan-2-yl)hexanoate
• IUPAC Traditional name: methyl 6-amino-4-isopropylhexanoate
• Synonyms: methyl 6-amino-4-(propan-2-yl)hexanoate

Database IDs

• MDL Number: MFCD19382335
• PubChem SID: 164332820
• PubChem CID: 54594421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5919734
• LogD (pH = 7.4): -1.1670389
• Log P: 1.4318366
• Molar Refractivity: 53.1271 cm^3
• Polarizability: 21.43788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%