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Molecule
MaxCel
CAS: 1214-39-7 · C12H11N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1214-39-7
- Molecular Formula
- C12H11N5
- Molecular Mass
- 225.26 g/mol
Identifiers
CAS Registry Number
1214-39-7
SMILES
c1ccc(CNc2nc[nH]c3ncnc2-3)cc1
InChI Key
NWBJYWHLCVSVIJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
Names and Synonyms
- MaxCel Synonym
- 6-Benzylaminopurine Synonym
- 9H-Purin-6-amine, N-(phenylmethyl)- Synonym
- Adenine, N-benzyl- Synonym
- 1H-Purin-6-amine, N-(phenylmethyl)- Synonym
- Adenine, N6-benzyl- Synonym
- N-(Phenylmethyl)-9H-purin-6-amine Synonym
- Benzyladenine Synonym
- SD 4901 Synonym
- 6-Benzyladenine Synonym
- N-Benzyladenine Synonym
- 6-(Benzylamino)purine Synonym
- SQ 4609 Synonym
- BA (growth stimulant) Synonym
- BAP Synonym
- BAP (growth stimulant) Synonym
- BA Synonym
- 6-BA Synonym
- N6-Benzyladenine Synonym
- Benzylaminopurine Synonym
- 6-BAP Synonym
- 6-(N-Benzylamino)purine Synonym
- ABG 3034 Synonym
- N-(Phenylmethyl)-1H-purin-6-amine Synonym
- Cytokinin B Synonym
- N6-(Benzylamino)purine Synonym
- Pro-Shear Synonym
- N6-Benzylaminopurine Synonym
- TOG-L 101 Synonym
- CyLex Synonym
- Paturyl Synonym
- Paturyl 10WSC Synonym
- NSC 40818 Synonym
- 6-Benzylaminoadenine Synonym
- CTP Synonym
- Bongrow Synonym
- Cytokinin 6BA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.26 g/mol | CAS Common Chemistry |
| 225.25500000000002 g/mol | RDKit | |
| 225.255 g/mol | RDKit | |
| 226.263 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/6-Benzylaminopurine | CAS Common Chemistry |
| Name | Benzylaminopurine | CAS Common Chemistry |
| 6-Benzylaminopurine | CAS Common Chemistry | |
| Canonical SMILES | N1=CN=C(NCC=2C=CC=CC2)C=3NC=NC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=NWBJYWHLCVSVIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.49000000000001 Ų | RDKit |
| 66.49 Ų | RDKit | |
| 61.11 Ų | chempirical lib | |
| LogP | 1.9165999999999996 | RDKit |
| 1.9166 | RDKit | |
| Molar Refractivity | 64.56840000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 225.10144535199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 225.26 g/mol. Edit any field — others recompute live.
