1-amino-3-chloropropane-1,2-diol;phosphoric acid

C3H11ClNO6P — CID 175174483

IUPAC1-amino-3-chloropropane-1,2-diol;phosphoric acid
SMILESNC(O)C(O)CCl.O=P(O)(O)O
InChIInChI=1S/C3H8ClNO2.H3O4P/c4-1-2(6)3(5)7;1-5(2,3)4/h2-3,6-7H,1,5H2;(H3,1,2,3,4)
InChIKeyHEHDGXFQRZJLOF-UHFFFAOYSA-N
MW223.55 g/mol
LogP-2.07
Rot. Bonds2

About 1-amino-3-chloropropane-1,2-diol;phosphoric acid

1-amino-3-chloropropane-1,2-diol;phosphoric acid (PubChem CID 175174483) has the molecular formula C3H11ClNO6P and a molecular weight of 223.55 g/mol. Its IUPAC name is 1-amino-3-chloropropane-1,2-diol;phosphoric acid.

Molecular Properties

Compound Name1-amino-3-chloropropane-1,2-diol;phosphoric acid
PubChem CID175174483
Molecular FormulaC3H11ClNO6P
Molecular Weight223.55 g/mol
Exact Mass223.00
IUPAC Name1-amino-3-chloropropane-1,2-diol;phosphoric acid
SMILESNC(O)C(O)CCl.O=P(O)(O)O
InChIInChI=1S/C3H8ClNO2.H3O4P/c4-1-2(6)3(5)7;1-5(2,3)4/h2-3,6-7H,1,5H2;(H3,1,2,3,4)
InChIKeyHEHDGXFQRZJLOF-UHFFFAOYSA-N
XLogP-2.07
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.55
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-1-chlorobutan-2-ol
CID 154700575
dichloromethane;methane;phosphoric acid
CID 174721529
(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
CID 55298277
methyl (2R,3R)-4-chloro-2,3-dihydroxybutanoate
CID 24857982
1-aminopropan-1-ol;butane;phosphoric acid
CID 87838613
1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
CID 175430478
hydroxylamine;phosphoric acid
CID 160630292
(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one
CID 130664474
azane;ethane-1,2-diol;phosphoric acid
CID 174794036
[amino(phosphono)methyl]-trihydroxyphosphanium
CID 89151684
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
CID 87218150
(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-chloropropane-1,2-diol;phosphoric acid?
The IUPAC name of 1-amino-3-chloropropane-1,2-diol;phosphoric acid (CID 175174483) is 1-amino-3-chloropropane-1,2-diol;phosphoric acid.
What is the SMILES notation for 1-amino-3-chloropropane-1,2-diol;phosphoric acid?
The canonical SMILES for 1-amino-3-chloropropane-1,2-diol;phosphoric acid is NC(O)C(O)CCl.O=P(O)(O)O.
What is the InChIKey of 1-amino-3-chloropropane-1,2-diol;phosphoric acid?
The InChIKey is HEHDGXFQRZJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO2.H3O4P/c4-1-2(6)3(5)7;1-5(2,3)4/h2-3,6-7H,1,5H2;(H3,1,2,3,4).
What are the key properties of 1-amino-3-chloropropane-1,2-diol;phosphoric acid?
1-amino-3-chloropropane-1,2-diol;phosphoric acid has a molecular weight of 223.55 g/mol, XLogP of -2.07, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-chloropropane-1,2-diol;phosphoric acid is sourced from PubChem (CID 175174483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).