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MaxCel
CAS: 1214-39-7 | C12H11N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1214-39-7
Molecular Formula:
C12H11N5
Molecular Mass:
225.26 g/mol
Names and Synonyms:
MaxCel
6-Benzylaminopurine
9H-Purin-6-amine, N-(phenylmethyl)-
Adenine, N-benzyl-
1H-Purin-6-amine, N-(phenylmethyl)-
Adenine, N6-benzyl-
N-(Phenylmethyl)-9H-purin-6-amine
Benzyladenine
SD 4901
6-Benzyladenine
N-Benzyladenine
6-(Benzylamino)purine
SQ 4609
BA (growth stimulant)
BAP
BAP (growth stimulant)
BA
6-BA
N6-Benzyladenine
Benzylaminopurine
6-BAP
6-(N-Benzylamino)purine
ABG 3034
N-(Phenylmethyl)-1H-purin-6-amine
Cytokinin B
N6-(Benzylamino)purine
Pro-Shear
N6-Benzylaminopurine
TOG-L 101
CyLex
Paturyl
Paturyl 10WSC
NSC 40818
6-Benzylaminoadenine
CTP
Bongrow
Cytokinin 6BA
Identifiers:
SMILES:
c1ccc(CNc2nc[nH]c3ncnc2-3)cc1
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)
Key Properties
Melting Point
233 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.26 g/mol | CAS Common Chemistry |
| 225.25500000000002 g/mol | RDKit | |
| 225.10144535199998 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 |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 3 | chempirical lib | |
| Topological Polar Surface Area | 66.49000000000001 Ų | RDKit |
| 66.49 Ų | RDKit | |
| 61.11 Ų | chempirical lib | |
| LogP | 1.9165999999999996 | RDKit |
| 1.9166 | RDKit | |
| 0.25 | chempirical lib | |
| Molar Refractivity | 64.56840000000003 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.17 | chempirical lib |
