butyl (2S)-2-aminopropanoate

• ChemBase ID: 70997
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@H](C)N)OCCCC
• Canonical SMILES: CCCCOC(=O)[C@@H](N)C
• InChI: InChI=1S/C7H15NO2/c1-3-4-5-10-7(9)6(2)8/h6H,3-5,8H2,1-2H3/t6-/m0/s1
• InChIKey: RJJXSCQQRYCPLW-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (2S)-2-aminopropanoate
• IUPAC Traditional name: butyl (2S)-2-aminopropanoate
• Synonyms: (S)-Butyl 2-aminopropanoate

Database IDs

• CAS Number: 2885-02-1
• MDL Number: MFCD12796122
• PubChem SID: 162036705
• PubChem CID: 13783303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92763305
• LogD (pH = 7.4): 0.6196347
• Log P: 0.89108175
• Molar Refractivity: 39.14 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%