Standard Compound Records

Database Entry: cq_10506

2D-Structure

3D-Structure

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Basic Information

Name:(Aminophenylmethyl)phosphonic acid
Synonyms:(Aminophenylmethyl)phosphonic acid;(alpha-Aminobenzyl)phosphonic acid;18108-22-0;4-07-00-00555 (Beilstein Handbook Reference);BRN 2049498;NSC 133874;Phosphonic acid, (alpha-aminobenzyl)- (6CI,8CI);Phosphonic acid, (aminophenylmethyl)-;(amino-phenyl-methyl)phosphonic acid
Molecular Weight:187.132961
Formula:C7H10NO3P
CAS:18108-22-0
Isomeric SMILES:C1=CC=C(C=C1)C(N)P(=O)(O)O
Canonical SMILES:C1=CC=C(C=C1)C(N)P(=O)(O)O
InChI:InChI=1/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:675736
PubChem CID:98449
ChemIDplus:018108220
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1_amino_1_phenylmethyl_phosphonic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00163 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H5315N_AN_A7.25N_AN_AN_A
2H6416N_AN_A7.14N_AN_AN_A
3H7417N_AN_A7.14N_AN_AN_A
4H8518N_AN_A7.06N_AN_AN_A
5H9519N_AN_A7.06N_AN_AN_A
6H10621N_AN_A3.91N_AN_AN_A
7H3214N_AN_A2.0N_AN_AN_A
8H4214N_AN_A2.0N_AN_AN_A
9H1112N_AN_A4.8N_AN_AN_A
10H2113N_AN_A4.8N_AN_AN_A
11C315105,16,1711127.0N_AN_AN_A
12C316116,15,1822128.5N_AN_AN_A
13C317117,15,1932128.5N_AN_AN_A
14C318128,16,2044127.0N_AN_AN_A
15C319129,17,2054127.0N_AN_AN_A
16C4201318,19,2166136.0N_AN_AN_A
17C3211410,20,14,227754.1N_AN_AN_A
18N1493,4,2188N_AN_AN_AN_A
19O1172299N_AN_AN_AN_A
20O1281,22109N_AN_AN_AN_A
21O1382,22119N_AN_AN_AN_A
22P221521,11,12,131212N_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:187.039829703
C13N14 Mass data:194.063313567
C12N15 Mass data:188.036864596
C13N15 Mass data:195.06034846

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: