Standard Compound Records

Database Entry: cq_01269

2D-Structure

3D-Structure

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Basic Information

Name:2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol
Synonyms:2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol;1-Amino-2-hydroxybenzene;1-Hydroxy-2-aminobenzene;2-Amino-1-hydroxybenzene;2-Hydroxyanaline;51-19-4;95-55-6;AI3-09065;BASF ursol 3GA;Benzofur GG;C.I. 76520;C.I. Oxidation Base 17;CCRIS 4144;CI 76520;CI Oxidation Base 17;EINECS 202-431-1;Fouramine OP;HSDB 4246;NSC 1534;Nako Yellow 3GA;Nako Yellow ga;O-AMINOPHENOL;Paradone Olive Green B;Pelagol 3GA;Pelagol Grey GG;Phenol, 2-amino-;Phenol, o-amino-;Questiomycin B;UN2512;Zoba 3GA;o-Aminophenol [UN2512] [Poison];o-Hydroxyaniline;o-Hydroxyphenylamine;2-aminophenol;ortho-aminophenol
Molecular Weight:109.12588
Formula:C6H7NO
CAS:51-19-4;95-55-6
Isomeric SMILES:C1=CC=C(C(=C1)N)O
Canonical SMILES:C1=CC=C(C(=C1)N)O
InChI:InChI=1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Experimental Water Solubility:2E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:114.27 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.62 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01987
PubChem SID:150294
PubChem CID:5801
ChemIDplus:000095556
CHEBI:18112
HMDB:
PDB Component ID:|2AF|
MetaCyc ID:
UM-BBD ID:|c0316|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00408 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111010,13,511122.0N_AN_A121.4
2C310911,12,422120.0N_AN_A118.7
3C3131211,15,733117.5N_AN_A116.3
4C3121110,14,644116.5N_AN_A116.5
5C4151413,14,955138.0N_AN_A137.8
6C4141312,15,866144.5N_AN_A145.8
7N9815,2,377N_AN_AN_AN_A
8O8714,188N_AN_AN_AN_A
9H5411N_AN_A6.57N_AN_AN_A
10H4310N_AN_A6.93N_AN_AN_A
11H7613N_AN_A6.29N_AN_AN_A
12H6512N_AN_A6.48N_AN_AN_A
13H229N_AN_A5.85N_AN_AN_A
14H329N_AN_A5.85N_AN_AN_A
15H118N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:109.052763852
C13N14 Mass data:115.072892879
C12N15 Mass data:110.049798745
C13N15 Mass data:116.069927772

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 2 H2
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: