(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one hydrochloride hydrate

Basic Information

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CAS Number

22189-32-8

Molecular Formula

C14H27ClN2O8

Molecular Weight

386.83 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

207°C(dec.)

Boiling Point

583.1°C at 760 mmHg

Density

4.0420

Water Solubility

Soluble in water.Soluble in water, methanol, dimethyl sulfoxide, ethanol and dimethyl formamide.

Flash Point

306.4°C

Solubility

H2O: 50 mg/mL, clear, faintly yellow

Specific Rotation

D +14.8° (c = 0.42 in water)

SMILES

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CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl

InChI

InChI=1S/C14H24N2O7.ClH.H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;1H;1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1

InChIKey

UJEMGEUVWHFXGB-XYQGXRRISA-N

LogP

-3.328499999999997

Topological Polar Surface Area

161.01000000000002 Å²

Hydrogen Bond Donor/Acceptor

7 / 10

Complexity

478

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

CHEMBL3989571
J-014576
SPECTINOMYCIN HYDROCHLORIDE [ORANGE BOOK]
Spectinomycin dihydrochloride pentahydrate
NSC-248616
CHEBI:9217
Spectinomycin dihydrochloride pentahydrate, >=98.0% (AT)
296JEI210Z
Spectam
4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
SPECTINOMYCIN HYDROCHLORIDE HYDRATE [JAN]
SPECTINOMYCIN HYDROCHLORIDE [USAN]
4H-PYRANO(2,3-B)(1,4)BENZODIOXIN-4-ONE, DECAHYDRO-4A,7,9-TRIHYDROXY-2-METHYL-6,8-BIS(METHYLAMINO)-, HYDROCHLORIDE, HYDRATE (1:2:5), (2R,4AR,5AR,6S,7S,8R,9S,9AR,10AS)-
M 141
Z608353996
SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE (EP MONOGRAPH)
Spectinomycin dihydrochloride pentahydrate, powder, BioReagent, suitable for cell culture
D00869
4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, (2R-(2-alpha,4a-beta,5a-beta,6-beta,7-beta,8-beta,9-alpha,9a-alpha,10a-beta))-
HWT06H303Z
DS-7849
U-18,409AE
Spectinomycin hydrochloride, United States Pharmacopeia (USP) Reference Standard
U 18,400AE
Trobicin;Spectinomycin hydrochloride hydrate
Spectinomycin HCl hydrate
SPECTINOMYCIN HYDROCHLORIDE [USP IMPURITY]
Spectinomycin HCl
SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE [EP IMPURITY]
Spectinomycin dihydrochloride pentahydrate, powder, gamma-irradiated
NSC 757319