Danshensu

C9H10O5CAS 76822-21-4198.17 g/mol

Open in Covalent MOL file
OOHOHOHOH
AlcoholCarboxylic acidPhenol

Properties

Molecular formula
C9H10O5
Molar mass
198.17 g/mol
Exact mass
198.0528 Da
logP
0.09Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
76822-21-4
SMILES
O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
InChIKey
PAFLSMZLRSPALU-MRVPVSSYSA-N
InChI
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 6.65 (m, J = 7.7, 1.6 Hz, 1H), 6.62 (m, J = 7.7 Hz, 1H), 6.54 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.19 (t, J = 7.0 Hz, 1H), 3.29 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.0, 142.4, 139.7, 138.1, 121.8, 116.9, 116.4, 78.5, 38.5.
[M + H]+
[M + H]+ Calcd for C9H11O5 199.0601
[M + Na]+
[M + Na]+ Calcd for C9H10NaO5 221.0420
[M − H]−
[M − H]− Calcd for C9H9O5 197.0455
Elemental analysis
Anal. Calcd for C9H10O5: C, 54.55; H, 5.09.

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Names and synonyms

13 names · show all
  • Salvianic acid A
  • Benzenepropanoic acid, α,3,4-trihydroxy-, (αR)-
  • Benzenepropanoic acid, α,3,4-trihydroxy-, (R)-
  • (αR)-α,3,4-Trihydroxybenzenepropanoic acid
  • Dan shen su
  • D-(+)-β-(3,4-Dihydroxyphenyl)lactic acid
  • DS 182
  • Dan shen suan A
  • 3-(3′,4′-Dihydroxyphenyl)-(2R)-lactic acid
  • (R)-(+)-3-(3,4-Dihydroxyphenyl)lactic acid
  • Salianic acid A
  • (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropionic acid
  • Tanshinol

Work with Danshensu

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium danshensu67920-52-9Salt, stereo not defined

Similar compounds

D-Dopa5796-17-866 % similar DOPA59-92-766 % similar DL-Dopa63-84-366 % similar (S)-3-(4-Hydroxyphenyl)-2-hydroxypropionic acid23508-35-266 % similar (+-)-3-(4-Hydroxyphenyl)lactic acid306-23-066 % similar N-Methyldopa53663-27-761 % similar (-)-3-Phenyllactic acid20312-36-158 % similar (+)-3-Phenyllactic acid7326-19-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-1 Vanillylmandelic acid2394-20-9 (±)-3-Hydroxy-4-methoxymandelic acid3695-24-7 Syringic acid530-57-4 Vanillylmandelic acid55-10-7 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-0 Furfurylidene diacetate613-75-2 Ethyl gallate831-61-8

Elsewhere

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