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(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
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ChemBase ID:
133413
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Molecular Formular:
C6H10N2O2
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Molecular Mass:
142.1558
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Monoisotopic Mass:
142.07422757
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SMILES and InChIs
SMILES:
CC1=N[C@@H](CCN1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCNC(=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
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Cite this record
CBID:133413 http://www.chembase.cn/molecule-133413.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
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IUPAC Traditional name
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Synonyms
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Thp(B)
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Ectoine
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(S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
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(S)-2-甲基-1,4,5,6-四氢嘧啶-4-羧酸
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四氢嘧啶
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.7460206
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.5263588
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LogD (pH = 7.4)
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-2.5260491
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Log P
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-2.525868
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Molar Refractivity
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35.0427 cm3
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Polarizability
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13.507389 Å3
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Polar Surface Area
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61.69 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
E2271
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Biochem/physiol Actions An osmoprotectant in a wide variety of microorganisms including heterotrophic, halophilic bacteria and non-halophilic bacteria such as Streptomyces species and E.coli. It also exerts protective effects in E.coli during drying and storage. |
Sigma Aldrich -
81619
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Other Notes Stabilizer for enzymes and biological macromolecules1,2,3 |
PATENTS
PATENTS
PubChem Patent
Google Patent