8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

• ChemBase ID: 22437
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1C2(CCC(C1)(C(=O)O)N)OCCO2
• Canonical SMILES: OC(=O)C1(N)CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H15NO4/c10-8(7(11)12)1-3-9(4-2-8)13-5-6-14-9/h1-6,10H2,(H,11,12)
• InChIKey: HIIFALCQUKTUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• IUPAC Traditional name: 8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• Synonyms: 1-Amino-4-oxocyclohexanecarboxylic acid ethyleneketal; 1-Amino-4-oxocyclohexanecarboxylic acid ethylene ketal; 8-Amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid; 4-Amino-4-carboxycyclohexanone ethylene ketal; 8-Amino-1,3-dioxaspiro[4.5]decane-8-carboxylic acid; 1-氨基-4-噁环己烷羧酸乙烯

Database IDs

• CAS Number: 54621-18-0
• EC Number: 000-000-0
• MDL Number: MFCD03790906
• Beilstein Number: 1373325
• PubChem SID: 160985744
• PubChem CID: 7015505

CALCULATED PROPERTIES

• Acid pKa: 2.0800517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3017457
• LogD (pH = 7.4): -2.3031726
• Log P: -2.301695
• Molar Refractivity: 47.9484 cm^3
• Polarizability: 19.37343 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-280 °C; 301-304°C; 301-304°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H15NO4

DETAILS

Sigma Aldrich - 719994

Packaging
250 mg in glass bottle