Basic information
- CAS
5959-52-4- Standard SMILES
Nc1cc2ccccc2cc1C(=O)O- InChIKey
XFXOLBNQYFRSLQ-UHFFFAOYSA-N- Molecular formula
- C11H9NO2
- Average molar mass
- 187.19 g/mol
- Monoisotopic mass
- 187.06332853
Overview
3-amino-2-naphthoic acid is a naphthoic acid.
Names & identifiers
- Preferred name
- 3-Amino-2-naphthoic acid
- IUPAC
- 3-aminonaphthalene-2-carboxylic acid
- English name
- 3-Amino-2-naphthoic acid
- Molecular formula
- C11H9NO2
- Molecular weight
- 187.19
Names & synonyms
3-AMINO-2-NAPHTHOIC ACID2-Amino-3-naphthoic acid3-Aminoisonaphthoic acid2-Naphthalenecarboxylic acid, 3-amino-3-Amino-2-naphthalenecarboxylic acid2-Amino-3-carboxynaphthalene2-Naphthoic acid, 3-amino-UNII-IV5Z0PHL5DIV5Z0PHL5DEINECS 227-726-2NSC 37061BRN 0744099
Show more names
TIMTEC-BB SBB0036903-amino-2-naphthoicaci3-Amino-2-naphtoic acid3-Amino-2-napthoinic acid3-Amino-2-naphthoic Acid >3-AMINO-2-NAPHTHOIC ACID 99+%3-Amino-2-naphthoic acid, >=97%
NSC-370613-Amino-2-naphthoric acidDTXSID80640663-14-00-01341 (Beilstein Handbook Reference)3-AMINO-2-NAPHTHOIC ACID [MI]RefChem:92876DTXCID2042642227-726-2
Database identifiers
- CAS
5959-52-4- PubChem CID
- 22244
- DTXSID
DTXSID8064066
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 212 · 212-215 °C (dec.) (lit.)
- Boiling point
- 321.94 °C · 321.94°C (rough estimate)
- Density
- 1.1963 · 1.1963 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Powder
- pka
- 2.2 · 2.20±0.30(Predicted)
- color
- Yellow-green to green
- Water Solubility
- Soluble in alcohol and ether. Insoluble in water.
- Merck
- 14 · 14,452
- BRN
- 744099 · 744099
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)
- InChIKey
- XFXOLBNQYFRSLQ-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=CC=C2)=CC(N)=C1C(O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- QL1400000
- hs_code
- 29224999
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Naphthalenecarboxylic acid, 3-amino-: INACTIVE
Applications
Uses3-Amino-2-naphthoic acid, is an unnatural aromatic amino acid, that can be used for the manufacture of more complex compounds. It can be utilized for the synthesis of novel acronycine/duocarmycin hybrid natural product.
Uses3-Amino-2-naphthoic acid is a dyes analytical reagent which is used as an intermediate for organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
38 records
Compound notes
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