7-{[(tert-butoxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 38476
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(CCCCCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: HJENAZQPOGVAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(tert-butoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: 7-[(tert-butoxycarbonyl)amino]heptanoic acid
• Synonyms: 7-(Boc-amino)enanthic acid; 7-(Boc-amino)heptanoic acid; Boc-7-aminoheptanoic acid; Boc-7-Ahp-OH; 7-Aminoheptanoic acid, N-BOC protected; Boc-7-aminoheptanoic acid; 7-{[(tert-butoxy)carbonyl]amino}heptanoic acid; 7-(Boc-氨基)庚酸; 7-(Boc-氨基)葡萄花酸; Boc-7-氨基庚酸

Database IDs

• CAS Number: 60142-89-4
• MDL Number: MFCD00063356
• Beilstein Number: 2050867
• PubChem SID: 24849269; 161001783
• PubChem CID: 546122

CALCULATED PROPERTIES

• Acid pKa: 4.371959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0464879
• LogD (pH = 7.4): -0.70545745
• Log P: 2.2040017
• Molar Refractivity: 64.1338 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C; 56-60 °C
• Hydrophobicity(logP): 2.307

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T); 95%
• Empirical Formula (Hill Notation): C12H23NO4

DETAILS

Sigma Aldrich - 15295

Packaging
2.5 g in glass bottle