7-Amino-1,3,6-naphthalenetrisulfonic acid

C₁₀H₉NO₉S₃CAS 118-03-6383.36 g/mol

Open in Covalent MOL file

Primary amine Sulfonic acid

Properties

Molecular formula: C₁₀H₉NO₉S₃
Molar mass: 383.36 g/mol
Exact mass: 382.9439 Da
logP: 0.16Crippen estimate
Polar surface area: 189.1 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation30% of notifiers
H319 Causes serious eye irritation30% of notifiers
H351 Suspected of causing cancer20% of notifiers
H411 Toxic to aquatic life with long lasting effects20% of notifiers

Aggregated from 20 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P321, P332+P317, P337+P317, P362+P364, P363, P391, P405, P501

Identifiers

CAS number

118-03-6

SMILES

Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O

InChIKey

GFPQSWFFPRQEHH-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1,3,6-Naphthalenetrisulfonic acid, 7-amino-
2-Naphthylamine-3,6,8-trisulfonic acid
2-Amino-3,6,8-naphthalenetrisulfonic acid
NSC 7561
2-Aminonaphthalene-3,6,8-trisulfonic acid
2-Aminonaphthalene-3,6,8-trisulphonic acid

Work with 7-Amino-1,3,6-naphthalenetrisulfonic acid

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

Similar compounds

6-Amino-1,3-naphthalenedisulfonic acid118-33-262 % similar 7-Amino-1,3-naphthalenedisulfonic acid86-65-762 % similar Aniline-2,4-disulfonic acid137-51-958 % similar 4,6-Diamino-1,3-benzenedisulfonic acid137-50-858 % similar 5,6-Diaminonaphthalene-1,3-disulfonic acid73692-57-656 % similar 2-Aminophenol-4,6-disulfonic acid120-98-955 % similar 2-Amino-1,4-benzenedisulfonic acid98-44-254 % similar 8-Amino-1,6-naphthalenedisulfonic acid129-91-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Amino-1,3,5-naphthalenetrisulfonic acid27310-25-4

Elsewhere

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