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Molecule
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-
CAS: 40391-99-9 · C3H11NO7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40391-99-9
- Molecular Formula
- C3H11NO7P2
- Molecular Mass
- 235.07 g/mol
Identifiers
CAS Registry Number
40391-99-9
SMILES
NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI Key
WRUUGTRCQOWXEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
Names and Synonyms
- Phosphonic acid, (3-amino-1-hydroxypropylidene)bis- Synonym
- P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid] Synonym
- 3-Amino-1-hydroxypropane-1,1-diphosphonic acid Synonym
- Propane-1-hydroxy-3-amino-1,1-diphosphonic acid Synonym
- (3-Amino-1-hydroxypropylidene)-1,1-bisphosphonate Synonym
- Pamidronic acid Synonym
- Amidronic acid Synonym
- (α-Hydroxy-γ-aminopropylidene)diphosphonic acid Synonym
- 3-Amino-1-hydroxypropylidenediphosphonic acid Synonym
- AHPrBP Synonym
- ADP Synonym
- 3-Amino-1-hydroxypropylidene-1,1-bisphosphonic acid Synonym
- (3-Amino-1-hydroxypropylidene)bisphosphonic acid Synonym
- Panolin Synonym
- BPH 5 Synonym
- 1-Hydroxy-3-aminopropane-1,1-diphosphonic acid Synonym
- (3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid) Synonym
- (3-Amino-1-hydroxy-1-phosphonopropyl)phosphonic acid Synonym
- Pamidronic Acid Synonym
- Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.07 g/mol | CAS Common Chemistry |
| 235.069 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C(O)(CCN)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <300 °C | CAS Common Chemistry |
| Name | Pamidronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.30999999999997 Ų | RDKit |
| 161.31 Ų | RDKit | |
| LogP | -1.6633000000000002 | RDKit |
| -1.6633 | RDKit | |
| Molar Refractivity | 42.70940000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 235.001074952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 235.07 g/mol. Edit any field — others recompute live.
