ol

• ChemBase ID: 134758
• Molecular Formular: C9H19N2O
• Molecular Mass: 171.25996
• Monoisotopic Mass: 171.14973824
• SMILES: C1C(CC(N(C1(C)C)[O])(C)C)N
• Canonical SMILES: NC1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3
• InChIKey: XUXUHDYTLNCYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Amino-2,2,6,6-tetramethylpiperidine-d17-1-oxyl; Tempamine-d17; 4-Amino-TEMPO-piperidinyl-d17; 4-胺-2,2,6,6-四甲基二苯哌酯-d17; 4-氨基-2,2,6,6-四甲基哌啶-d17-1-氧; 4-氨基-TEMPO-哌啶基-d17

Database IDs

• CAS Number: 1007462-04-5
• MDL Number: MFCD01075413
• PubChem SID: 162229034; 24881232
• PubChem CID: 16217401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9106998
• LogD (pH = 7.4): -2.5692089
• Log P: 0.11574029
• Molar Refractivity: 48.8321 cm^3
• Polarizability: 19.823294 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41 °C(lit.)
• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 188.03 by atom % calculation
• Empirical Formula (Hill Notation): C9D17H2N2O

DETAILS

Sigma Aldrich - 588741

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.