2-[1-(carbamoylmethyl)cyclohexyl]acetic acid

• ChemBase ID: 121537
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(CC(=O)N)(CC(=O)O)CCCCC1
• Canonical SMILES: NC(=O)CC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
• InChIKey: QJGSJXLCJRXTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carbamoylmethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(carbamoylmethyl)cyclohexyl]acetic acid
• Synonyms: 1-(2-Amino-2-oxoethyl)cyclohexaneacetic acid; 1-[(Aminocarbonyl)methyl]cyclohexaneacetic acid; 3,3-Pentamethyleneglutaramic acid; 1,1-Cyclohexanediacetic acid monoamide; 2-(1-(2-amino-2-oxoethyl)cyclohexyl)acetic acid; 1-(2-氨基-2-氧代乙基)环己烷乙酸; 1-[(氨基羰基)甲基]环己烷乙酸; 3,3-环戊烷戊酰胺酸; 1,1-环己基二乙酸单酰胺

Database IDs

• CAS Number: 99189-60-3
• MDL Number: MFCD02181086
• PubChem SID: 162215890; 24879349
• PubChem CID: 665664

CALCULATED PROPERTIES

• Acid pKa: 4.630489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22738732
• LogD (pH = 7.4): -2.0044668
• Log P: 0.6961894
• Molar Refractivity: 50.9847 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-146 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H17NO3

DETAILS

Sigma Aldrich - 553735

Packaging
25 g in glass bottle