methyl 6-aminoheptanoate

• ChemBase ID: 276917
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(OC)CCCCC(N)C
• Canonical SMILES: COC(=O)CCCCC(N)C
• InChI: InChI=1S/C8H17NO2/c1-7(9)5-3-4-6-8(10)11-2/h7H,3-6,9H2,1-2H3
• InChIKey: WULGPTQDGRNANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-aminoheptanoate
• IUPAC Traditional name: methyl 6-aminoheptanoate
• Synonyms: methyl 6-aminoheptanoate

Database IDs

• MDL Number: MFCD19382342
• PubChem SID: 164332827
• PubChem CID: 13633396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.197856
• LogD (pH = 7.4): -1.9015516
• Log P: 0.8298048
• Molar Refractivity: 43.8477 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%