boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

C9H16BNO6 — CID 23618421

IUPACboric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.OB(O)O
InChIInChI=1S/C9H13NO3.BH3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)4/h2-4,9-13H,5H2,1H3;2-4H/t9-;/m0./s1
InChIKeyHSBXYUAEUBTSSQ-FVGYRXGTSA-N
MW245.04 g/mol
LogP-1.70
Rot. Bonds3

About boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 23618421) has the molecular formula C9H16BNO6 and a molecular weight of 245.04 g/mol. Its IUPAC name is boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Nameboric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID23618421
Molecular FormulaC9H16BNO6
Molecular Weight245.04 g/mol
Exact Mass245.11
IUPAC Nameboric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.OB(O)O
InChIInChI=1S/C9H13NO3.BH3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)4/h2-4,9-13H,5H2,1H3;2-4H/t9-;/m0./s1
InChIKeyHSBXYUAEUBTSSQ-FVGYRXGTSA-N
XLogP-1.70
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.04
LogP ≤ 5-1.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70127273

Frequently Asked Questions

What is the IUPAC name of boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 23618421) is boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is CNC[C@H](O)c1ccc(O)c(O)c1.OB(O)O.
What is the InChIKey of boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is HSBXYUAEUBTSSQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H13NO3.BH3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)4/h2-4,9-13H,5H2,1H3;2-4H/t9-;/m0./s1.
What are the key properties of boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 245.04 g/mol, XLogP of -1.70, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 23618421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).