ethyl 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride

• ChemBase ID: 69607
• Molecular Formular: C11H23ClN2O4
• Molecular Mass: 282.76432
• Monoisotopic Mass: 282.13463491
• SMILES: C(=O)(CNCCNC(=O)OC(C)(C)C)OCC.Cl
• Canonical SMILES: CCOC(=O)CNCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N2O4.ClH/c1-5-16-9(14)8-12-6-7-13-10(15)17-11(2,3)4;/h12H,5-8H2,1-4H3,(H,13,15);1H
• InChIKey: CZTZMHQGYIOSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)acetate hydrochloride
• Synonyms: Ethyl 2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetate hydrochloride; Ethyl N-(Boc-aminoethyl)glycinate hydrochloride; N-[2-(Boc-amino)ethyl]glycine ethylester hydrochloride; Ethyl [2-(Boc-amino)ethylamino]acetate hydrochloride; N-(Boc-aminoethyl)-Gly-OEt hydrochloride; (2-tert-Butoxycarbonylamino-ethylamino)-acetic acid ethyl ester hydrochloride; N-[2-(Boc-氨基)乙基]甘氨酸乙酯 盐酸盐; [2-(Boc-氨基)乙氨基]乙酸乙酯 盐酸盐; N-(Boc-氨基乙基)-Gly-OEt 盐酸盐

Database IDs

• CAS Number: 347890-34-0
• MDL Number: MFCD01862956
• Beilstein Number: 5814030
• PubChem SID: 24849286; 162035333
• PubChem CID: 11778552

CALCULATED PROPERTIES

• Acid pKa: 15.114466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.048451927
• LogD (pH = 7.4): 0.47361118
• Log P: 0.48292044
• Molar Refractivity: 63.1185 cm^3
• Polarizability: 25.237968 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (AT); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H22N2O4 · HCl