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CAS 153445-05-7 FOLIC ACID NHS ESTER molecular structure lightbox
CAS RN: 153445-05-7

FOLIC ACID NHS ESTER

  • Product code: SSC-062915
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 153445-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

153445-05-7 / (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid

Standard CAS: 153445-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153445-05-7
Multi CAS
No
Molecular Formula
C23H22N8O8
Molecular Weight
538.500000
Exact Mass
538.156060
SMILES
C1CC(=O)N(C1=O)OC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)NC(=N4)N
InChI
InChI=1S/C23H22N8O8/c24-23-29-19-18(21(36)30-23)27-13(10-26-19)9-25-12-3-1-11(2-4-12)20(35)28-14(22(37)38)5-8-17(34)39-31-15(32)6-7-16(31)33/h1-4,10,14,25H,5-9H2,(H,28,35)(H,37,38)(H3,24,26,29,30,36)/t14-/m0/s1
InChIKey
JQGNXMQTFMHNHC-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
5
Molar refractivity
131.44
TPSA
239.66

LogP / Solubility

WLOGP
-0.52
MLOGP
-0.42
XLogP3
-1.6
Consensus LogP
-0.85
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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