(4S)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 127220
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: O=C(O)[C@H]1NC(=NCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCN=C(N1)C
• InChI: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
• InChIKey: WQXNXVUDBPYKBA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: ectoine
• Synonyms: THP(B); Ectoine

Database IDs

• CAS Number: 96702-03-3
• PubChem SID: 162221542
• PubChem CID: 126041
• CHEBI ID: 27592
• Chemspider ID: 112069
• KEGG ID: C06231
• Unique Ingredient Identifier: 7GXZ3858RY
• Wikipedia Title: Ectoine

CALCULATED PROPERTIES

• Acid pKa: 2.8749394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.526576
• LogD (pH = 7.4): -2.5260553
• Log P: -2.525875
• Molar Refractivity: 35.0427 cm^3
• Polarizability: 13.507389 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true