2-(1-aminocyclohexyl)acetic acid hydrochloride

• ChemBase ID: 68035
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CC1(CCCCC1)N)O.Cl
• Canonical SMILES: OC(=O)CC1(N)CCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c9-8(6-7(10)11)4-2-1-3-5-8;/h1-6,9H2,(H,10,11);1H
• InChIKey: PKGBGSODHWQGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclohexyl)acetic acid hydrochloride
• IUPAC Traditional name: (1-aminocyclohexyl)acetic acid hydrochloride
• Synonyms: 2-(1-Aminocyclohexyl)acetic acid hydrochloride; 1-Aminocyclohexaneacetic acid hydrochloride; 2-(1-Aminocyclohexyl)acetic acid hydrochloride; 1-氨基环己烷乙酸 盐酸盐; 2-(1-氨基环己基)乙酸 盐酸盐

Database IDs

• CAS Number: 37631-99-5
• MDL Number: MFCD06411715
• PubChem SID: 24889938; 162033767
• PubChem CID: 16218787

CALCULATED PROPERTIES

• Acid pKa: 4.267574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4703875
• LogD (pH = 7.4): -1.450383
• Log P: -1.4506423
• Molar Refractivity: 41.6066 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95.0% (AT); 95+%
• Empirical Formula (Hill Notation): C8H15NO2 · HCl

DETAILS

Sigma Aldrich - 93860

Packaging
1 g in poly tube