Tìm theo
3-methyl-benzene-1,2-diol
Thuốc Gốc
Small Molecule
CAS: 488-17-5
CTHH: C7H8O2
PTK: 124.1372
3-methyl-benzene-1,2-diol is a solid. This compound belongs to the catechols. These are compounds containing a 1,2-benzenediol moeity. 3-methyl-benzene-1,2-diol targets the protein biphenyl-2,3-diol 1,2-dioxygenase.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C7H8O2
Phân tử khối
124.1372
Monoisotopic mass
124.0524295
InChI
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChI Key
InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N
IUPAC Name
3-methylbenzene-1,2-diol
Traditional IUPAC Name
3-methyl-benzene-1,2-diol
SMILES
CC1=CC=CC(O)=C1O
Độ tan chảy
68 °C
Độ sôi
241 °C
Độ hòa tan
3.67e+01 g/l
logP
1.88
logS
-0.53
pKa (strongest acidic)
9.59
pKa (Strongest Basic)
-6.3
PSA
40.46 Å2
Refractivity
35.06 m3·mol-1
Polarizability
12.73 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03454
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=340
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506813
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C02923
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