3,3-dimethyl-1-[(1R,7S)-tricyclo[5.2.1.02,6]decan-3-yl]urea

• ChemBase ID: 156366
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: CN(C)C(=O)NC1CCC2C1[C@@H]1CC[C@H]2C1
• Canonical SMILES: O=C(N(C)C)NC1CCC2C1[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10?,11?,12?/m0/s1
• InChIKey: QOBMKVRRANLSMZ-WJZAEVBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(1R,7S)-tricyclo[5.2.1.0^2,^6]decan-3-yl]urea
• IUPAC Traditional name: 3,3-dimethyl-1-[(1R,7S)-tricyclo[5.2.1.0^2,^6]decan-3-yl]urea
• Synonyms: 3(1+2)-(3a,4,5,6,7,7a-Hexahydro-4,7-methanoindanyl)-1,1-dimethylurea; Isonoruron; 异草完隆

Database IDs

• CAS Number: 28805-78-9
• EC Number: 249-245-7
• MDL Number: MFCD00144517
• PubChem SID: 24860153; 162250504
• PubChem CID: 71312301

CALCULATED PROPERTIES

• Acid pKa: 15.576208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4050429
• LogD (pH = 7.4): 1.4050431
• Log P: 1.4050431
• Molar Refractivity: 63.3599 cm^3
• Polarizability: 24.831161 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201 °C

Safety Information

• RTECS: YT0162500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C13H22N2O

DETAILS

Sigma Aldrich - 31036

Legal Information
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