ethyl 2-(1-aminocyclohexyl)acetate hydrochloride

• ChemBase ID: 35877
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(C(=O)OCC)C1(N)CCCCC1.Cl
• Canonical SMILES: CCOC(=O)CC1(N)CCCCC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-2-13-9(12)8-10(11)6-4-3-5-7-10;/h2-8,11H2,1H3;1H
• InChIKey: QNMPJIIZBIQAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-aminocyclohexyl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(1-aminocyclohexyl)acetate hydrochloride
• Synonyms: Ethyl (1-aminocyclohexyl)acetate hydrochloride; Ethyl (1-aminocyclohexyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD12027411
• PubChem SID: 160999184
• PubChem CID: 46736977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6956056
• LogD (pH = 7.4): -1.0054871
• Log P: 1.3152784
• Molar Refractivity: 51.1243 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H20ClNO2

DETAILS

Sigma Aldrich - CBR01025

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
Product of ChemBridge Corp.