Tìm theo
4-Hydroxy-3-Methoxybenzoate
Thuốc Gốc
Small Molecule
CAS: 121-34-6
CTHH: C8H7O4
PTK: 167.1388
A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13). [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C8H7O4
Phân tử khối
167.1388
Monoisotopic mass
167.034433712
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
InChI Key
InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-M
IUPAC Name
4-hydroxy-3-methoxybenzoate
Traditional IUPAC Name
vanillate
SMILES
COC1=CC(=CC=C1O)C([O-])=O
Độ tan chảy
211.5 °C
Độ hòa tan
1500 mg/L (at 14 °C)
logP
1.43
logS
-2.05
pKa (strongest acidic)
4.16
pKa (Strongest Basic)
-4.9
PSA
69.59 Å2
Refractivity
52.6 m3·mol-1
Polarizability
15.34 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
pKa
4.51 (at 25 °C)
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02130
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=23199
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509049
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C06672
ChemSpider
http://www.chemspider.com/Chemical-Structure.21708.html
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