ALLANTOIN PABA
- Iupac Name：4-aminobenzoic acid;(2,5-dioxoimidazolidin-4-yl)urea
- CAS No.: 4207-42-5
- Molecular Weight：295.255
- Modify Date.: 2022-11-29 12:38
1. Names and Identifiers
- 1.1 Name
- ALLANTOIN PABA
- 1.2 Synonyms
ALLANTOIN PABA Allantoin, mono-p-aminobenzoate Allantoin, p-aminobenzoate Alpaba Benzoic acid, 4-amino-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1) Benzoic acid, p-amino-, compd. with allantoin (1:1) Urea, (2,5-dioxo-4-imidazolidinyl)-, mono(4-aminobenzoate)
- 1.3 CAS No.
- 4207-42-5
- 1.4 CID
- 3083839
- 1.5 Molecular Formula
- C11H13N5O5 (isomer)
- 1.6 Inchi
- InChI=1S/C7H7NO2.C4H6N4O3/c8-6-3-1-5(2-4-6)7(9)10;5-3(10)6-1-2(9)8-4(11)7-1/h1-4H,8H2,(H,9,10);1H,(H3,5,6,10)(H2,7,8,9,11)
- 1.7 InChkey
- QWVSDCVMXDUGML-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=CC=C1C(=O)O)N.C1(C(=O)NC(=O)N1)NC(=O)N
- 1.9 Isomers Smiles
- C1=CC(=CC=C1C(=O)O)N.C1(C(=O)NC(=O)N1)NC(=O)N
2. Properties
- 2.1 Boiling point
- 591.8°Cat760mmHg
- 2.1 Flash Point
- 311.7°C
- 2.1 PSA
- 184.61000
- 2.1 logP
- 0.18900
3. Other Information
- 3.0 Manufacturing Info
- Benzoic acid, 4-amino-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1): INACTIVE
- 3.1 Use Classification
- Cosmetics -> Uv absorber
4. Computational chemical data
- Molecular Weight: 295.255g/mol
- Molecular Formula: C11H13N5O5
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 295.09166853
- Monoisotopic Mass: 295.09166853
- Complexity: 353
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 177
- Heavy Atom Count: 21
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAjBmAQxyILAAgCIAiXSWACCAAAkAgAIiIGIbMiIZjKAlbGQcQBs1yMI2YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
5. Recommended Suppliers
-
- Products:building blocks, synthetic intermediates, custom synthesis
- Tel:1-631-4854226
6. Realated Product Infomation
skype
