Standard Compound Records

Database Entry: cq_01485

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol
Synonyms:4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol;1-Amino-4-hydroxybenzene;123-30-8;4-AMINOPHENOL;4-Amino-1-hydroxybenzene;51-78-5;52985-09-8;63084-98-0;AI3-14872;Activol;Aminophenol, p-;Azol;BASF Ursol P Base;Benzofur P;C.I. 76550;C.I. Oxidation Base 6;CCRIS 4146;CI 76550;Certinal;Citol;Durafur Brown RB;EINECS 204-616-2;Fouramine P;Fourrine 84;Fourrine P Base;Furro P Base;HSDB 2640;NSC 1545;Nako Brown R;PAP;Paranol;Pelagol Grey P Base;Pelagol P Base;Phenol, 4-amino-;Phenol, p-amino-;Renal AC;Rodinal;Tertral P base;UN2512;Unal;Ursol P;Ursol P base;Zoba Brown P Base;p-Aminofenol [Czech];p-Aminophenol [UN2512] [Poison];p-Hydroxyaniline;p-Hydroxyphenylamine;4-aminophenol;HMDB01169;;4-Amino-1-hydroxybnzene;4-amino-Phenol;Aminophenol;Energol;Freedol;Indianol;Kathol;Kodelon;Para-aminophenol;Paramidophenol;Takatol;UN 2512;p-Aminofenol;p-amino-Phenol
Molecular Weight:109.12588
Formula:C6H7NO
CAS:123-30-8;51-78-5;52985-09-8;63084-98-0
Isomeric SMILES:C1=CC(=CC=C1N)O
Canonical SMILES:C1=CC(=CC=C1N)O
InChI:InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
Experimental Water Solubility:16.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:122 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.04 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.47 [Predicted by ALOGPS]; 0.84 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02372
PubChem SID:173289
PubChem CID:403
ChemIDplus:000123308
CHEBI:17602
HMDB:|HMDB01169|
PDB Component ID:
MetaCyc ID:|CPD-259|
UM-BBD ID:|c0090|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00422 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01169||

HMDB_EXPERIMENTAL_HSQC: HMDB01169||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312810,15,611117.5N_AN_A115.3
2C313811,15,721117.5N_AN_A115.3
3C310712,14,433116.5N_AN_A115.5
4C311713,14,543116.5N_AN_A115.5
5C4151012,13,955141.0N_AN_A140.5
6C414910,11,866148.5N_AN_A148.2
7N9615,2,377N_AN_AN_AN_A
8O8514,188N_AN_AN_AN_A
9H6412N_AN_A6.29N_AN_AN_A
10H7413N_AN_A6.29N_AN_AN_A
11H4310N_AN_A6.48N_AN_AN_A
12H5311N_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

HMDB_MASS_SPEC: HMDB01169||

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:aci; map; nph; hsa; ko; pen
Location:Fridge C UW Box 3 A7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: